A plasma-3D print combined in vitro platform with implications for reliable materiobiological screening.

Materiobiology is an emerging field focused on the physiochemical properties of biomaterials concerning biological outcomes which includes but is not limited to the biological responses and bioactivity of surface-modified biomaterials. Herein, we report a novel in vitro characterization platform for characterizing nanoparticle surface-modified 3D printed PLA scaffolds. We have introduced innovative design parameters that were practical for ubiquitous in vitro assays like those utilizing 96 and 24-well plates. Subsequently, gold and silica nanoparticles were deposited using two low-temperature plasma-assisted processes namely plasma electroless reduction (PER) and dusty plasma on 3D scaffolds. Materiobiological testing began with nanoparticle surface modification optimization on 96 well plate design 3D scaffolds. We have employed 3D laser confocal imaging and scanning electron microscopy to study the deposition of nanoparticles. It was found that the formation and distribution of the nanoparticles were time-dependent. In vitro assays were performed utilizing an osteosarcoma (MG-63) cell as a model. These cells were grown on both 96 and 24 well plate design 3D scaffolds. Subsequently, we performed different in vitro assays such as cell viability, and fluorescence staining of cytoskeletal actin and DNA incorporation. The actin cytoskeleton staining showed more homogeneity in the cell monolayer growing on the gold nanoparticle-modified 3D scaffolds than the control 3D PLA scaffold. Furthermore, the mineralization and protein adsorption experiments conducted on 96 well plate design scaffolds have shown enhanced mineralization and bovine serum albumin adsorption for the gold nanoparticle-modified scaffolds compared to the control scaffolds. Taken together, this study reports the efficacy of this new in vitro platform in conducting more reliable and efficient materiobiology studies. It is also worth mentioning that this platform has significant futuristic potential for developing as a high throughput screening platform. Such platforms could have a significant impact on the systematic study of biocompatibility and bioactive mechanisms of nanoparticle-modified 3D-printed scaffolds for tissue engineering. It would also provide unique ways to investigate mechanisms of biological responses and subsequent bioactive mechanisms for implantable biomaterials. Moreover, this platform can derive more consistent and reliable in vitro results which can improve the success rate of further in vivo experiments.

Substance use in the correctional settings: A qualitative exploration of individual and contextual characteristics and intervention strategies using the behavior change wheel framework.

BACKGROUND AND OBJECTIVES: Planning and implementing prison-based substance use disorder (SUD) interventions are challenging. We wanted to understand why and how people in correctional settings (CS) use drugs and to explore what policies, environmental, and interpersonal factors influence substance use among incarcerated people. Using the Behavior Change Wheel (BCW) framework, we proposed a thematic map with intervention functions to reduce substance use in CS. METHODS: We used the Framework Method of qualitative analysis. We did snowball sampling for the incarcerated people with drug use (PWD) and convenience sampling for the staff. The in-depth interview sample comprised 17 adult PWD, three prison administrative, and two healthcare staff. We determined the sample size by thematic data saturation. We followed a mixed coding approach for generating categories, i.e., deductive (based on the BCW framework) and inductive. The study constructed the final theoretical framework by determining the properties of the categories and relationships among the categories. RESULTS: We identified eleven categories aligned with the BCW framework. The themes were prison routine, interpersonal dynamics of the incarcerated population, exposure to substance use, attitude of staff towards PWD, experience with prison healthcare, willingness (to reduce drug use) and coping, compassion, drug use harms, conflict between staff and residents, stigma, and family/peer support. The BCW framework aided the identification of potential intervention functions and their interactions with the organizational policies that could influence PWD's capability-opportunity-motivation (COM) and drug use behavior (B). CONCLUSION: There is a need to raise awareness of SUD prevention and intervention among decision-makers and revisit the prison policies.

Service users' perception and attitude toward telemedicine-based treatment for substance use disorders: A qualitative study from India.

Aim: We aimed to assess the service user's acceptability, feasibility, and attitude toward telemedicine practice and compare it with in-person consultation in substance use disorder (SUD). Materials and Methods: We recruited 15 adult patients with SUD who accessed both telemedicine and in-person care. We conducted in-depth interviews on awareness and access, facilitators and barriers, treatment satisfaction, and therapeutic relationship in the telemedicine context. We performed a conventional content analysis of the interview excerpts and used inductive and deductive coding. We assumed that social, personal, and logistic contexts influence patients' perceptions and experiences with telemedicine-based addiction care (TAC). Results: Most participants were middle-aged men (40.5 years, 86.7%), dependent on two or more substances (86.7%), and had a history of chronic, heavy substance use (use ~16 years, dependence ~11.5 years). Patients' perspectives on TAC could broadly be divided into three phases: pre-consultation, consultation, and post-consultation. Patients felt that TAC improved treatment access with adequate autonomy and control; however, there were technical challenges. Patients expressed privacy concerns and feared experiencing stigma during teleconsultation. They reported missing the elaborate inquiry, physical examination, and ritual of visiting their doctors in person. Additionally, personal comfort and technical difficulties determine the satisfaction level with TAC. Overall perception and suitability of TAC and the decision to continue it developed in the post-consultation phase. Conclusion: Our study provides an in-depth insight into the barriers and facilitators of telemedicine-based SUD treatment access, use, and retention; it also helps to understand better the choices and preferences for telehealth care vis-à-vis standard in-person care for SUDs.

Digital screening and brief intervention for alcohol misuse in college students: A pilot, mixed-methods, cluster randomized controlled trial from a low-resourced setting.

INTRODUCTION: We examined the feasibility and acceptability of digital screening and brief intervention (d-SBI) for alcohol misuse in college students; the effectiveness of d-SBI was our secondary outcome. We also explored the barriers and facilitators of d-SBI. METHODS: The study design is a mixed-methods, pilot, and cluster randomized trial. Five colleges from a northern city in India were randomly allocated to d-SBI and control groups. One hundred and ninety-one students were screened, and 25 (male = 23 and female = 2) participants (age 19.62 ± 2.58 years) fulfilled eligibility. All participants completed follow-up assessments at 3 months. In-depth interviews were done with 11 participants. Alcohol Use Disorder Identification Test (AUDIT) based screening brief intervention was provided on a web portal- or mobile application in the d-SBI group. The control group received digital screening and brief education. Direct questions and usage statistics assessed the measurement acceptability of the intervention. We compared the change in AUDIT scores in the intervention groups over 3 months post-intervention. Thematic analyses of transcripts of interviews were done by inductive coding. RESULTS: Most participants reported that d-SBI was user-friendly (80%), advice was appropriate (80%), and perceived it to be useful (72%). Ninety-six percent of users, who logged in, completed screening. There was a significant decrease in AUDIT scores both in d-SBI (p < .001) and control groups (p < .001). Time and group significantly affected the mean AUDIT score, but time × group interaction was non-significant. Thematic analysis revealed six overarching themes. CONCLUSIONS: Digital SBI for alcohol misuse is acceptable, feasible, and possibly effective among college students from low-resource settings.

Efficacy of Brief Interventions for Comorbid Substance Misuse in Patients on Opioid Agonist Treatment: A Systematic Review and Meta-analysis.

BACKGROUND AND AIMS: Multiple substance use is a common but underrecognized problem in patients on opioid agonist treatment (OAT). Co-occurring substance misuse is associated with poor clinical and psychosocial outcomes. We aimed ( a ) to determine the effect of screening and brief intervention (SBI) for substance misuse in people on OAT and (b) to qualitatively summarize the implementation of SBI. METHODS: We performed a systematic review of clinical trials on the efficacy of SBI for alcohol and drug misuse in participants on OAT. We searched 5 electronic databases and included published studies and unpublished trials. We measured the standardized mean difference in substance risk scores before and after intervention. We also estimated the standardized mean difference in alcohol consumption per day before and after intervention. RESULTS: We included a total of 8 studies; 5 of these were included in the meta-analysis, and all were reviewed for narrative synthesis. We observed a significant change in the pre-post brief intervention substance risk scores with a medium effect size (Hedges g = 0.752, 95% confidence interval, 0.405-1.099). Sensitivity analyses with different pretest-posttest correlations did not change our result. Modest effects of SBI were found in reducing both alcohol and illicit drug risk scores, and among the population on methadone and buprenorphine treatment. We also observed a significant decrease in alcohol consumption per day 3 months after SBI. Studies showed a limited and incomplete screening for substance misuse and delivery of brief intervention in OAT settings. CONCLUSIONS: Screening and brief intervention may be a potential treatment for co-occurring substance misuse among patients on OAT.

Low-Temperature Plasmas Improving Chemical and Cellular Properties of Poly (Ether Ether Ketone) Biomaterial for Biomineralization.

Osteoblastic and chemical responses to Poly (ether ether ketone) (PEEK) material have been improved using a variety of low-temperature plasmas (LTPs). Surface chemical properties are modified, and can be used, using low-temperature plasma (LTP) treatments which change surface functional groups. These functional groups increase biomineralization, in simulated body fluid conditions, and cellular viability. PEEK scaffolds were treated, with a variety of LTPs, incubated in simulated body fluids, and then analyzed using multiple techniques. First, scanning electron microscopy (SEM) showed morphological changes in the biomineralization for all samples. Calcein staining, Fourier transform infrared spectroscopy (FTIR), and X-ray photoelectron spectroscopy (XPS) confirmed that all low-temperature plasma-treated groups showed higher levels of biomineralization than the control group. MTT cell viability assays showed LTP-treated groups had increased cell viability in comparison to non-LTP-treated controls. PEEK treated with triethyl phosphate plasma (TEP) showed higher levels of cellular viability at 82.91% ± 5.00 (n = 6) and mineralization. These were significantly different to both the methyl methacrylate (MMA) 77.38% ± 1.27, ethylene diamine (EDA) 64.75% ± 6.43 plasma-treated PEEK groups, and the control, non-plasma-treated group 58.80 ± 2.84. FTIR showed higher levels of carbonate and phosphate formation on the TEP-treated PEEK than the other samples; however, calcein staining fluorescence of MMA and TEP-treated PEEK had the highest levels of biomineralization measured by pixel intensity quantification of 101.17 ± 4.63 and 96.35 ± 3.58, respectively, while EDA and control PEEK samples were 89.53 ± 1.74 and 90.49 ± 2.33, respectively. Comparing different LTPs, we showed that modified surface chemistry has quantitatively measurable effects that are favorable to the cellular, biomineralization, and chemical properties of PEEK.

The therapeutic relationships, empathy, and satisfaction in teleconsultation for substance use disorders: Better or worse than in-person consultation?

Context: Telemedicine has become one of the essential modes of healthcare delivery. Different aspects of the physician-patient relationship during tele and in-person consultation need to be studied. Aims: This study aimed to compare perceived empathy and therapeutic relationship between tele and in-person consultation and assess the patient's satisfaction during teleconsultation for substance use disorder (SUD). Methodology: We consecutively recruited 100 adult patients with SUD, registered to the tele-addiction service between June and September 2020, and experienced both video and in-person consultations. We assessed therapeutic relationships, perceived empathy (for teleconsultation and in-person consultation), and patients' satisfaction (with teleconsultation) with specific scales. We compared the scores of the therapeutic relationship and physician empathy scales for tele and in-person consultation. Results: The mean age of the patients was 35.5 (±10.4) years. Sixty percent had alcohol, followed by opioids (42%) and cannabis dependence (24%). Sixty percent of patients had comorbid tobacco dependence. Telehealth satisfaction (TSS) rating shows around 40% of patients had difficulty accessing the telehealth service and 7% felt their privacy was poorly respected. The mean total therapeutic relation (STAR) (t = -14.4; P <.001), positive collaboration (t = -12.8; P <.001), positive clinical input (t = -11.9; P <.001), and total Patient's Perceptions of Physician Empathy (PPPE) score (t = -8.4; P < .001) were lower in the teleconsultation than in-person consultation group. TSS was positively correlated with positive collaboration, positive clinician input, and STAR total score. Conclusions: Our study suggests a stronger therapeutic relationship and higher physician empathy during in-person consultations. Poor accessibility and privacy concerns were critical challenges in telehealth service. TSS and therapeutic relationships positively influence each other.

Screening and Brief Intervention for Cannabis Misuse in Individuals on Buprenorphine Treatment for Opioid Use Disorder: Double-Blind Randomized Clinical Trial.

Cannabis misuse and opioid use disorder (OUD) are highly comorbid but under-treated and associated with poorer outcomes. This paper reports a double-blind, parallel-group randomized controlled trial to determine the efficacy of single-session, clinician-delivered screening and brief intervention (SBI) for reducing cannabis risk. The primary outcome was the cannabis-specific Alcohol, Smoking, and Substance Involvement Screening Test (ASSIST) scores, measured at three-month post-intervention. The secondary objectives were to determine the efficacy of SBI in reducing the frequency of cannabis use, in risk transition from moderate to low risk, and in prescription and non-prescription opioid use. One hundred forty-three participants were randomly allocated to receive either SBI (n = 72) or control (n = 71) interventions. We performed Per-protocol (PP) (n = 125) and Intention-to-treat (ITT) analysis (n = 143). We adjusted our analysis for age, sex, and baseline ASSIST score. The ITT showed that the SBI group had a significant reduction (F = 39.46, p < .001, Effect size 0.22) in the mean ASSIST at follow-up. PP analyses too revealed a similar positive effect of SBI (F = 53.1; p < .001, Effect size 0.31). At follow-up, the SBI group had a higher number of days of cannabis abstinence. Care providers and policymakers may consider SBI for cannabis use in individuals on medications for OUD.

Does Online Newsmedia Portrayal of Substance Use and Persons with Substance Misuse Endorse Stigma? A Qualitative Study from India.

Media provides and shapes public knowledge, perceptions, and attitude towards people with substance misuse. We aimed to explore the content and specific themes of Indian online news articles on substance use or persons with substance misuse. We followed an exploratory qualitative design to analyze online news media reports published between July 1 2020 and June 30 2021. Hundred articles met the selection criteria. Our content analysis was based on a checklist. Thematic analysis was done by the coding, categorization, and theme generation after meticulous data immersion and triangulation. Sixty percent of articles had pessimistic headlines and portrayed substance use or persons with substance use negatively. Fifty-one percent articles were on alcohol. Twenty-seven percent articles focussed supply reduction, whereas only 5% positively discussed the role of treatment. We identified seven themes. Most frequent themes were legal-criminal aspects of substance use (n = 39), psychosocial and health hazards of substance use (n = 30), and propagation of public stigma (n = 25). Two other prevalent themes were the business and marketing of alcohol (n = 20) and sociocultural aspects of substance use (n = 9). The theme, treatment strategy, appeared in only five articles. There is an urgent need for media guidelines for responsible reporting of substance misuse. We suggested a set of recommendations for media reporting.

Course and Correlates of Stigma in Patients on Opioid Agonist Treatment: A Prospective Study from an Outpatient Treatment Program in India.

Background: Individuals with opioid dependence experience stigma and discrimination. Stigma can potentially reduce treatment-seeking and negatively affect treatment outcomes. We aimed to study the course of stigma and its correlates among patients receiving opioid agonist treatment (OAT). Methods: We recruited 51 subjects (aged between 18 and 45 years) registered in the OAT clinic from February to September 2019. We excluded subjects dependent on alcohol and other drugs (except for cannabis and tobacco), with severe mental illness, intellectual disability, and organic brain disease. We assessed the internalized and enacted stigma and quality of life at the treatment entry and after 3 months. Relationship of stigma with quality of life, socio-demographic, and other clinical variables were examined at the treatment entry. Results: Mean age of the subjects was 26.7 (± 5) years. At the end of three months, 33 (64.7%) patients were retained in the treatment. Internalized stigma correlated negatively with the social and environmental domains of quality of life. The strength of the correlations was modest. No significant correlation was found between demographic and clinical variables and internalized stigma and enacted stigma scores. Both internalized and enacted stigma scores reduced significantly at 3 months follow-up. The significance levels were retained even after controlling for the baseline quality of life scores. Stigma at the treatment entry did not predict early dropout. Conclusion: Despite higher severity at the treatment entry, the level of internalized and enacted stigma reduced significantly within three months of an outpatient-based OAT program.

Plasma Electroless Reduction: A Green Process for Designing Metallic Nanostructure Interfaces onto Polymeric Surfaces and 3D Scaffolds.

The design of metal nanoparticle-modified polymer surfaces in a green and scalable way is both desirable and highly challenging. Herein, a new green low-temperature plasma-based in situ surface reduction strategy termed plasma electroless reduction (PER) is reported for achieving in situ metallic nanostructuring on polymer surfaces. Proof of concept for this new method was first demonstrated on hydrophilic cellulose papers. Cellulose papers were dip-coated with different metal ion (Ag+ and Au3+) solutions and then subjected to hydrogen plasma treatment for this PER process. Transmission electron microscopy (TEM) analysis has revealed that this PER process caused anisotropic growth of either gold or silver nanoparticles, resulting in the time-dependent formation of both distinct spherical nanoparticles (∼20 nm) and anisotropic 2D nanosheets. Furthermore, we have demonstrated the adaptability of this process by applying it to hydrophobic fibrous and 3D printed polymeric materials such as surgical face masks and 3D printed polylactic acid scaffolds. The PER process on these hydrophobic polymer surfaces was accomplished via a sequential combination of air plasma and hydrogen plasma treatment. The metallic nanostructuring caused by the PER process on these hydrophobic surfaces was systematically studied using different surface imaging techniques including 3D confocal laser surface scanning microscopy and scanning electron microscopy. We have also systematically optimized the PER process on the surface of 3D scaffolds via varying the concentration of the silver ion precursor and by different postprocessing methods such as sonication and medium soaking. These optimization processes were found to be very important in generating uniform metallic nanoparticle-modified 3D printed scaffolds while simultaneously improving cytocompatibility. Through joint disk diffusion and inhibitory concentration testing, the antibacterial efficacy of silver coatings on face masks and 3D scaffolds was established. Altogether, these results clearly suggest the excellent futuristic potential of this new PER method for designing metallic nanostructured interfaces for different biomedical applications.

Building youth and family resilience for better mental health: developing and testing a hybrid model of intervention in low- and middle-income countries.

Resilience is a dynamic, multi-level, multi-systemic process of positive adaptation at the individual, family and community levels. Promoting resilience can be a cost-effective form of preventive and early intervention, offering significant health advantages for young people throughout their lives. Developing resiliency interventions for youth and their families in low- and middle-income countries (LMICs), particularly in the context of the ongoing pandemic, is especially important given a lack of services and trained specialists, and poor levels of public spend on mental health, alongside marked and clustered psychosocial disadvantages and adverse childhood experiences. We propose a 'hybrid' model targeting 10- to 17 year-old children and their families, and options to engage through communities, schools and the family unit. These options will enhance individual and family resilience, and possibly buffer against adversity. The adaptations respect cultural and health beliefs, take account of structural drivers of inequalities and are suitable for LMICs.

SxIP binding disrupts the constitutive homodimer interface of EB1 and stabilizes EB1 monomer.

SxIP is a microtubule tip localizing signal found in many +TIP proteins that bind to the hydrophobic cavity of the C-terminal domain of end binding protein 1 (EB1) and then positively regulate the microtubule plus-end tracking of EBs. However, the exact mechanism of microtubule activation of EBs in the presence of SxIP signaling motif is not known. Here, we studied the effect of SxIP peptide on the native conformation of EB1 in solution. Using various NMR experiments, we found that SxIP peptide promoted the dissociation of natively formed EB1 dimer. We also discovered that I224A mutation of EB1 resulted in an unfolded C-terminal domain, which upon binding with the SxIP motif folded to its native structure. Molecular dynamics simulations also confirmed the relative structural stability of EB1 monomer in the SxIP bound state. Residual dipolar couplings and heteronuclear NOE analysis suggested that the binding of SxIP peptide at the C-terminal domain of EB1 decreased the dynamics and conformational flexibility of the N-terminal domain involved in EB1-microtubule interaction. The SxIP-induced disruption of the dimeric interactions in EB1, coupled with the reduction in conformational flexibility of the N-terminal domain of EB1, might facilitate the microtubule association of EB1.

Telemedicine-assisted stepwise approach of service delivery for substance use disorders in India.

Restricted access to healthcare during COVID-19 pandemic warranted an urgent adaptation of telemedicine practice. We describe a synchronous, stepwise (telephonic, video, and in-person consultation) direct-care model. From 18th May to 31st August 2020, 128 new and 198 follow-up patients received consultation. Eighty-nine percent of new patients required video-consultation. Sixty-eight percent of follow-up cases were managed by telephonic consultation. A third of new and a fifth of the follow-up patients had to be called for physical consultation. Limited access to and understanding of the technologies, potential breach in privacy, and restrictions imposed on online prescription of medications posed significant challenges.

Extended lockdown and India's alcohol policy: a qualitative analysis of newspaper articles.

OBJECTIVES: Since 25th March 2020 India went into a complete and extended lockdown. Alcohol production, sales, and purchase were barred with this overnight prohibition order. We conducted a qualitative analysis of the media reports published within the first month of the nationwide lockdown with the objectives (a) using the media reports as indications of possible public health impact and population response of a sudden alcohol prohibition in India, (b) suggesting areas for future research. METHODS: We performed thematic and content analysis of 350 articles published online in national newspapers between the 26th March, 2020 and 25th April, 2020. Initial inductive, followed by deductive coding was done in this exploratory thematic analysis. RESULTS: The thematic analysis revealed four main themes: the beneficial aspects of the policy, the harmful aspects of the policy, non-compliance and attempts to change and / or subvert the policy, popularity and level of public buy-in of the policy. We generated relevant sub-themes under main themes. Two additional themes, not directly related to the sudden prohibition, were use of stigmatizing language and ethical concerns. The content analysis showed the frequency of the appearance of the main themes and proportions of sub-themes and codes under those main themes. CONCLUSION: The harms, perceived from the media reports, should be balanced against the potential benefits. Absence of a national-level alcohol policy was made apparent by the reflexive, disconnected, and conflictual measures. Future research could systematically examine the potential ramifications of alcohol prohibition on public health, social, and economic aspects.

Comparative Effectiveness of Ultrasonography, 99mTc-Sestamibi, and 18F-Fluorocholine PET/CT in Detecting Parathyroid Adenomas in Patients With Primary Hyperparathyroidism.

PURPOSE: Accurate preoperative localization of parathyroid lesion(s) is crucial for successful surgical management of primary hyperparathyroidism (PHPT). This study was conducted to compare the effectiveness of ultrasonography (USG) of the neck, Tc-sestamibi (MIBI) imaging with or without SPECT/CT, and F-fluorocholine (FCH) PET/CT imaging in the preoperative localization of parathyroid lesions in patients with PHPT. METHODS: Fifty-four consecutive patients with PHPT were included in this prospective study who underwent preoperative localization of the parathyroid lesion(s) using 3 diagnostic modalities followed by surgery. The sensitivity, positive predictive value, and accuracy of the 3 imaging procedures to accurately detect abnormal parathyroid glands were determined using histopathology as criterion standard with postoperative biochemical response confirmation. RESULTS: F-fluorocholine PET/CT detected 52 of 54 patients and 52 of 56 lesions with histopathologically proven parathyroid adenomas on patient-based and lesion-based analysis, respectively. Preoperative USG, MIBI, and FCH PET/CT localized abnormal parathyroid gland(s) in 39 (72.2%), 43 (79.6%), and 54 (100%) patients, respectively. The sensitivity and positive predictive value were 69.3% and 87.1% for USG, 80.7% and 97.6% for MIBI, and 100% and 96.3% for FCH PET/CT. The accuracy was 62.9%, 79.6%, and 96.3% for USG, MIBI, and FCH PET/CT, respectively, in patient-wise analysis. In 6 patients with ectopic lesions, FCH PET/CT demonstrated higher sensitivity and accuracy than MIBI and USG (100% vs 66.6% and 16.7%, respectively). CONCLUSIONS: Among the 3 imaging techniques tested simultaneously, FCH PET/CT was superior for accurate preoperative localization of parathyroid adenomas, especially for ectopic or small parathyroid lesions.

Vibrational spectra, molecular structure, NBO, HOMO-LUMO and first order hyperpoalarizability analysis of 1,4-bis(4-formylphenyl)anthraquinone by density functional theory.

Anthraquinone derivatives are most important class of a system that absorb in the visible region. Infrared and Raman spectroscopic analyses were carried out on 1,4-bis(4-formylphenyl)anthraquinone. The interpretation of the spectra was aided by DFT calculations of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian09 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. A computation of the first hyperpolarizability of the compound indicates that this class of substituted anthraquinones may be a good candidate as a NLO material. Optimized geometrical parameters of the compound are in agreement with similar reported structures. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis.

Spectroscopic (FT-IR, FT-Raman) investigations and quantum chemical calculations of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-{3-[4-(3-methoxyphenyl) piperazin-1-yl]propyl}-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione have been investigated experimentally and theoretically using Gaussian09 software package. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular Electrostatic Potential was performed by the DFT method and the infrared and Raman intensities have also been reported. First hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters (SDD) are in agreement with that of similar derivatives. Mulliken's net charges have been calculated and compared with the atomic natural charges.

Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione (TDAD) have been investigated experimentally and theoretically using Gaussian09 software package. Potential energy distribution of normal modes of vibrations was done using GAR2PED program. Gauge-including atomic orbital (1)H NMR chemical shifts calculations were carried out and compared with experimental data. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular Electrostatic Potential was performed by the DFT method and infrared intensities and Raman activities are also reported. Mulliken's net charges have been calculated and compared with the atomic natural charges. First hyperpolarizability is calculated in order to find its role in non-liner optics. The calculated geometrical parameters are in agreement with that of similar derivatives.