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1.
Am J Nephrol ; 2024 Jun 18.
Article in English | MEDLINE | ID: mdl-38889694

ABSTRACT

INTRODUCTION: Acute kidney injury (AKI) requiring treatment with renal replacement therapy (RRT) is a common complication after admission to an intensive care unit (ICU) and is associated with significant morbidity and mortality. However, the prevalence of RRT use and the associated outcomes in critically patients across the globe are not well described. Therefore, we describe the epidemiology and outcomes of patients receiving RRT for AKI in ICUs across several large health system jurisdictions. METHODS: Retrospective cohort analysis using nationally representative and comparable databases from seven health jurisdictions in Australia, Brazil, Canada, Denmark, New Zealand, Scotland, and the United States (USA) between 2006-2023, depending on data availability of each dataset. Patients with history of end-stage kidney disease receiving chronic RRT and patients with a history of renal transplant were excluded. RESULTS: A total of 4,104,480 patients in the ICU cohort and 3,520,516 patients in the mechanical ventilation cohort were included. Overall, 156,403 (3.8%) patients in the ICU cohort and 240,824 (6.8%) patients in the mechanical ventilation cohort were treated with RRT for AKI. In the ICU cohort, the proportion of patients treated with RRT was lowest in Australia and Brazil (3.3%) and highest in Scotland (9.2%). The in-hospital mortality for critically ill patients treated with RRT was almost four-fold higher (57.1%) than those not receiving RRT (16.8%). The mortality of patients treated with RRT varied across the health jurisdictions from 37-65%. CONCLUSION: The outcomes of patients who receive RRT in ICUs throughout the world vary widely. Our research suggests differences in access to and provision of this therapy are contributing factors.

2.
PLoS One ; 19(6): e0301343, 2024.
Article in English | MEDLINE | ID: mdl-38833478

ABSTRACT

The dinoflagellate Alexandrium catenella is a well-known paralytic shellfish toxin producer that forms harmful algal blooms, repeatedly causing damage to Chilean coastal waters. The causes and behavior of algal blooms are complex and vary across different regions. As bacterial interactions with algal species are increasingly recognized as a key factor driving algal blooms, the present study identifies several bacterial candidates potentially associated with Chilean Alexandrium catenella. This research narrowed down the selection of bacteria from the Chilean A. catenella culture using antibiotic treatment and 16S rRNA metabarcoding analysis. Subsequently, seawater from two Chilean coastal stations, Isla Julia and Isla San Pedro, was monitored for two years to detect Alexandrium species and the selected bacteria, utilizing 16S and 18S rRNA gene metabarcoding analyses. The results suggested a potential association between Alexandrium species and Spongiibacteraceae at both stations. The proposed candidate bacteria within the Spongiibacteraceae family, potentially engaging in mutualistic relationships with Alexandrium species, included the genus of BD1-7 clade, Spongiibbacter, and Zhongshania.


Subject(s)
Dinoflagellida , RNA, Ribosomal, 16S , Symbiosis , Dinoflagellida/genetics , Dinoflagellida/physiology , Chile , RNA, Ribosomal, 16S/genetics , Bacteria/genetics , Bacteria/classification , Harmful Algal Bloom , Seawater/microbiology , Phylogeny , RNA, Ribosomal, 18S/genetics
3.
Materials (Basel) ; 17(10)2024 May 15.
Article in English | MEDLINE | ID: mdl-38793431

ABSTRACT

Global concrete production, reaching 14×1013m3/year, raises environmental concerns due to the resource-intensive nature of ordinary Portland cement (OPC) manufacturing. Simultaneously, 32.7×109 kg/year of expanded polystyrene (EPS) waste poses ecological threats. This research explores the mechanical behavior of lightweight concrete (LWAC) using recycled EPS manufactured with a hybrid cement mixture (OPC and alkali-activated cement). These types of cement have been shown to improve the compressive strength of concrete, while recycled EPS significantly decreases concrete density. However, the impact of these two materials on the LWAC mechanical behavior is unclear. LWAC comprises 35% lightweight aggregates (LWA)-a combination of EPS and expanded clays (EC) - and 65% normal-weight aggregates. As a cementitious matrix, this LWAC employs 30% OPC and 70% alkaline-activated cement (AAC) based on fly ash (FA) and lime. Compressive strength tests after 28 curing days show a remarkable 48.8% improvement, surpassing the ACI 213R-03 standard requirement, which would allow this sustainable hybrid lightweight aggregate concrete to be used as structural lightweight concrete. Also obtained was a 21.5% reduction in density; this implies potential cost savings through downsizing structural elements and enhancing thermal and acoustic insulation. X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy reveal the presence of C-S-H, C-(A)-S-H, and N-A-S-H gels. However, anhydrous products in the hybrid LWAC suggest a slower reaction rate. Further investigation into activator solution dosage and curing temperature is recommended for improved mechanical performance on the 28th day of curing. This research highlights the potential for sustainable construction incorporating waste and underscores the importance of refining activation parameters for optimal performance.

4.
Am J Public Health ; 114(S5): S396-S401, 2024 May.
Article in English | MEDLINE | ID: mdl-38776498

ABSTRACT

Through a COVID-19 public health intervention implemented across sequenced research trials, we present a community engagement phased framework that embeds intervention implementation: (1) consultation and preparation, (2) collaboration and implementation, and (3) partnership and sustainment. Intervention effects included mitigation of psychological distress and a 0.28 increase in the Latinx population tested for SARS-CoV-2. We summarize community engagement activities and implementation strategies that took place across the trials to illustrate the value of the framework for public health practice and research. (Am J Public Health. 2024;114(S5):S396-S401. https://doi.org/10.2105/AJPH.2024.307669).


Subject(s)
COVID-19 , Humans , COVID-19/prevention & control , Community Participation/methods , SARS-CoV-2 , Public Health/methods , Hispanic or Latino , Translational Research, Biomedical/methods , Translational Research, Biomedical/organization & administration
5.
ACS Med Chem Lett ; 15(5): 610-618, 2024 May 09.
Article in English | MEDLINE | ID: mdl-38746894

ABSTRACT

Small molecule neurotransmitters containing amines are metabolized by monoamine oxidase (MAO) in the nervous system. Monoamine oxidase inhibitors are a valuable class of drugs prescribed for the management of neurological disorders, including depression. A series of halogenated flavonoids similar to the dietary flavonoid acacetin were designed as selective MAO-B inhibitors. MAO-A and -B inhibition of 36 halogenated flavones were tested. The halogens (fluorine and chlorine) were placed at positions 5 and 7 on ring A of the flavone scaffold. All compounds were selective MAO-B inhibitors with micro- and nanomolar IC50 values. Compounds 9f, 10a-c, 11a-c, 11g,h, and 11l displayed inhibitory activity toward MAO-B with IC50 values between 16 to 74 nM. We conclude that halogenated flavonoids are promising molecules in pursuit of developing new agents for neurological disorders.

6.
Sensors (Basel) ; 24(7)2024 Mar 27.
Article in English | MEDLINE | ID: mdl-38610358

ABSTRACT

A comprehensive analysis and simulation of two memristor-based neuromorphic architectures for nuclear radiation detection is presented. Both scalable architectures retrofit a locally competitive algorithm to solve overcomplete sparse approximation problems by harnessing memristor crossbar execution of vector-matrix multiplications. The proposed systems demonstrate excellent accuracy and throughput while consuming minimal energy for radionuclide detection. To ensure that the simulation results of our proposed hardware are realistic, the memristor parameters are chosen from our own fabricated memristor devices. Based on these results, we conclude that memristor-based computing is the preeminent technology for a radiation detection platform.

7.
Microorganisms ; 12(4)2024 Mar 30.
Article in English | MEDLINE | ID: mdl-38674650

ABSTRACT

This large, multicenter, retrospective cohort study including onco-hematological neutropenic patients with Pseudomonas aeruginosa bloodstream infection (PABSI) found that among 1213 episodes, 411 (33%) presented with septic shock. The presence of solid tumors (33.3% vs. 20.2%, p < 0.001), a high-risk Multinational Association for Supportive Care in Cancer (MASCC) index score (92.6% vs. 57.4%; p < 0.001), pneumonia (38% vs. 19.2% p < 0.001), and infection due to multidrug-resistant P. aeruginosa (MDRPA) (33.8% vs. 21.1%, p < 0.001) were statistically significantly higher in patients with septic shock compared to those without. Patients with septic shock were more likely to receive inadequate empirical antibiotic therapy (IEAT) (21.7% vs. 16.2%, p = 0.020) and to present poorer outcomes, including a need for ICU admission (74% vs. 10.5%; p < 0.001), mechanical ventilation (49.1% vs. 5.6%; p < 0.001), and higher 7-day and 30-day case fatality rates (58.2% vs. 12%, p < 0.001, and 74% vs. 23.1%, p < 0.001, respectively). Risk factors for 30-day case fatality rate in patients with septic shock were orotracheal intubation, IEAT, infection due to MDRPA, and persistent PABSI. Therapy with granulocyte colony-stimulating factor and BSI from the urinary tract were associated with improved survival. Carbapenems were the most frequent IEAT in patients with septic shock, and the use of empirical combination therapy showed a tendency towards improved survival. Our findings emphasize the need for tailored management strategies in this high-risk population.

8.
Heliyon ; 10(7): e28761, 2024 Apr 15.
Article in English | MEDLINE | ID: mdl-38601635

ABSTRACT

In cocoa production, the harvest and postharvest processes tend to generate residues that, if not properly treated or disposed of, become a source of pests or diseases for the crop and the farmer. The residues are environmental contaminants, which are equivalent to 70%-80% of the total fruit (husk, placenta, leachates). In the case of cacao pod husk (CPH), it is hollow form contributes to the accumulation of water or leachates. These residues with no apparent profitable use may have components of agroindustrial interest, such as pectins, cellulose, and starches, in products with high added value. Thus, the physicochemical characterization CPH of clones Castro Naranjal Collection 51 (CCN51), FEDECACAO Arauquita 5 (FEAR5), and FEDECACAO San Vicente 41 (FSV41) is presented to identify different applications such as biopolymers, bioremediation, and renewable energies and their potential biotechnological use in contributing to the circular economy according to the characteristics of each clone. In conclusion, it is important to continue with the research on CPHs of the different clones and to promote the sustainable development of cocoa in the Department of Risaralda, Colombia.

9.
J Clin Immunol ; 44(4): 87, 2024 Apr 05.
Article in English | MEDLINE | ID: mdl-38578402

ABSTRACT

We present a case study of a young male with a history of 22q11.2 deletion syndrome (22qDS), diagnosed with systemic capillary leak syndrome (SCLS) who presented with acute onset of diffuse anasarca and sub-comatose obtundation. We hypothesized that his co-presentation of neurological sequelae might be due to blood-brain barrier (BBB) susceptibility conferred by the 22q11.2 deletion, a phenotype that we have previously identified in 22qDS. Using pre- and post-intravenous immunoglobulins (IVIG) patient serum, we studied circulating biomarkers of inflammation and assessed the potential susceptibility of the 22qDS BBB. We employed in vitro cultures of differentiated BBB-like endothelial cells derived from a 22qDS patient and a healthy control. We found evidence of peripheral inflammation and increased serum lipopolysaccharide (LPS) alongside endothelial cells in circulation. We report that the patient's serum significantly impairs barrier function of the 22qDS BBB compared to control. Only two other cases of pediatric SCLS with neurologic symptoms have been reported, and genetic risk factors have been suggested in both instances. As the third case to be reported, our findings are consistent with the hypothesis that genetic susceptibility of the BBB conferred by genes such as claudin-5 deleted in the 22q11.2 region promoted neurologic involvement during SCLS in this patient.


Subject(s)
Capillary Leak Syndrome , DiGeorge Syndrome , Humans , Male , Child , Capillary Leak Syndrome/diagnosis , Blood-Brain Barrier , Endothelial Cells , Permeability , Inflammation
10.
Intensive Care Med ; 50(4): 526-538, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38546855

ABSTRACT

Severe community-acquired pneumonia (sCAP) remains one of the leading causes of admission to the intensive care unit, thus consuming a large share of resources and is associated with high mortality rates worldwide. The evidence generated by clinical studies in the last decade was translated into recommendations according to the first published guidelines focusing on severe community-acquired pneumonia. Despite the advances proposed by the present guidelines, several challenges preclude the prompt implementation of these diagnostic and therapeutic measures. The present article discusses the challenges for the broad implementation of the sCAP guidelines and proposes solutions when applicable.


Subject(s)
Community-Acquired Infections , Pneumonia , Humans , Pneumonia/therapy , Pneumonia/drug therapy , Community-Acquired Infections/therapy , Community-Acquired Infections/drug therapy , Intensive Care Units , Hospitalization
11.
Front Artif Intell ; 7: 1287875, 2024.
Article in English | MEDLINE | ID: mdl-38469159

ABSTRACT

Support Vector Machines (SVMs) are a type of supervised machine learning algorithm widely used for classification tasks. In contrast to traditional methods that split the data into separate training and testing sets, here we propose an innovative approach where subsets of the original data are randomly selected to train the model multiple times. This iterative training process aims to identify a representative data subset, leading to improved inferences about the population. Additionally, we introduce a novel distance-based kernel specifically designed for binary-type features based on a similarity matrix that efficiently handles both binary and multi-class classification problems. Computational experiments on publicly available datasets of varying sizes demonstrate that our proposed method significantly outperforms existing approaches in terms of classification accuracy. Furthermore, the distance-based kernel achieves superior performance compared to other well-known kernels from the literature and those used in previous studies on the same datasets. These findings validate the effectiveness of our proposed classification method and distance-based kernel for SVMs. By leveraging random subset selection and a unique kernel design, we achieve notable improvements in classification accuracy. These results have significant implications for diverse classification problems in Machine Learning and data analysis.

12.
Bol Med Hosp Infant Mex ; 81(1): 53-72, 2024.
Article in English | MEDLINE | ID: mdl-38503318

ABSTRACT

This work aimed to show which treatments showed efficacy against coronavirus disease 2019 (COVID-19); therefore, the results of 37 clinical trials started in 2020 and completed in 2021 are reviewed and discussed here. These were selected from databases, excluding vaccines, computational studies, in silico, in vitro, and those with hyperimmune sera from recovered patients. We found 34 drugs, one vitamin, and one herbal remedy with pharmacological activity against symptomatic COVID-19. They reduced mortality, disease progression, or recovery time. For each treatment, the identifier and type of trial, the severity of the disease, the sponsor, the country where the trial was conducted, and the trial results are presented. The drugs were classified according to their mechanism of action. Several drugs that reduced mortality also reduced inflammation in the most severe cases. These include some that are not considered anti-inflammatory, such as Aviptadil, pyridostigmine bromide, anakinra, imatinib, baricitinib, and bevacizumab, as well as the combination of ivermectin, aspirin, dexamethasone, and enoxaparin. Nigella sativa seeds with honey have also been reported to have therapeutic activity. On the other hand, tofacitinib, novaferon with ritonavir, and lopinavir were also effective, as well as in combination with antiviral therapies such as danoprevir with ritonavir. The natural products colchicine and Vitamin D3 were only effective in patients with mild-to-moderate COVID-19, as was hydroxychloroquine. Drug repositioning has been the main tool in the search for effective therapies by expanding the pharmacological options available to patients.


El objetivo del presente trabajo fue conocer qué tratamientos mostraron efectividad contra COVID-19, para lo cual se revisan y discuten los resultados de 37 estudios clínicos iniciados durante 2020 y concluidos en 2021. Estos fueron seleccionados de bases de datos, excluyendo vacunas, estudios computacionales, in silico, in vitro y con sueros hiperinmunes de pacientes recuperados. Se documentaron 34 fármacos, una vitamina y un remedio herbolario, con actividad farmacológica ante COVID-19 sintomático. Estos redujeron la mortalidad, el progreso de la enfermedad, o el tiempo de recuperación. Para cada tratamiento se presenta identificador y tipo de estudio, la gravedad de la enfermedad, patrocinador, país donde se realizó, así como sus resultados. Los fármacos se clasificaron de acuerdo con su mecanismo de acción. Varios fármacos que redujeron la mortalidad también disminuyeron la inflamación en los casos más graves. Esto incluyendo algunos no considerados antiinflamatorios, como el aviptadil, el bromuro de piridostigmina, el anakinra, el imatinib, el baricitinib y el bevacizumab, así como la combinación de ivermectina, aspirina, dexametasona y enoxaparina. También se reportaron con actividad terapéutica las semillas de Nigella sativa con miel. Además, resultaron efectivos el tofacitinib, el novaferón con ritonavir y lopinavir, así como los antivirales en terapias combinadas como el danoprevir con ritonavir. Los productos naturales colchicina y vitamina D3, solo tuvieron actividad en los pacientes en estado leve a moderado de la COVID-19, así como la hidroxicloroquina. El reposicionamiento de fármacos fue la principal herramienta para buscar terapias efectivas ampliando las opciones farmacológicas accesibles a los pacientes.


Subject(s)
Biological Products , COVID-19 , Humans , Ritonavir/therapeutic use , Antiviral Agents/therapeutic use , Antiviral Agents/pharmacology , SARS-CoV-2 , Pandemics
13.
Materials (Basel) ; 17(6)2024 Mar 08.
Article in English | MEDLINE | ID: mdl-38541399

ABSTRACT

The aim of this study was to compare the influence of heat treatment on fracture resistance (FR) of different ceramic materials used for CAD/CAM systems. METHODS: Eighty monolithic restorations were designed using the same parameters and milled with a CAD/CAM system (CEREC SW 5.0, PrimeMill, Dentsply-Sirona™, Bensheim, Germany), forming five study groups: Group 1 (n = 10), CEREC Tessera (Dentsply-Sirona™, Bensheim, Germany) crystallized (CCT), Group 2 (n = 10), CEREC Tessera uncrystallized (UCT), Group 3 (n = 20), Emax-CAD (Ivoclar Vivadent, Schaan, Liechtenstein) (CEC), Group 4 (n = 20), Vita Suprinity (Vita Zahnfabrik, Bad Säckingen, Germany) (CVS), and Group 5 (n = 20) Cameo (Aidite, Qinhuangdao, China) (CC). RESULTS: The average FR was similar for CCT, CC, and CEC at above 400 N, while CVS and UCT had the lowest values at 389,677 N and 343,212 N, respectively. CONCLUSION: Among the three ceramic materials that exhibited an FR above 400 N, CCT was considered the first recommended choice for CAD/CAM systems. This material not only demonstrated the highest FR but also exhibited outstanding consistency in the related measurements without the presence of outliers. Although the CC material showed high FR, its high dispersion revealed inconsistencies in the repetitions, suggesting caution in its use.

14.
J Huntingtons Dis ; 13(1): 15-31, 2024.
Article in English | MEDLINE | ID: mdl-38517797

ABSTRACT

Background: People with Huntington's disease (HD) exhibit neurocognitive alterations throughout the disease, including deficits in social cognitive processes such as Theory of Mind (ToM). Objective: The aim is to identify methodologies and ToM instruments employed in HD, alongside relevant findings, within the scientific literature of the past two decades. Methods: We conducted a comprehensive search for relevant papers in the SCOPUS, PubMed, APA-PsyArticles, Web of Science, Redalyc, and SciELO databases. In the selection process, we specifically focused on studies that included individuals with a confirmed genetic status of HD and investigated ToM functioning in patients with and without motor symptoms. The systematic review followed the PRISMA protocol. Results: A total of 27 papers were selected for this systematic review, covering the period from 2003 to 2023. The findings consistently indicate that ToM is globally affected in patients with manifest motor symptoms. In individuals without motor symptoms, impairments are focused on the affective dimensions of ToM. Conclusions: Based on our analysis, affective ToM could be considered a potential biomarker for HD. Therefore, it is recommended that ToM assessment be included as part of neuropsychological evaluation protocols in clinical settings. Suchinclusion could aid in the identification of early stages of the disease and provide new opportunities for treatment, particularly with emerging drugs like antisense oligomers. The Prospero registration number for this review is CRD42020209769.


Subject(s)
Huntington Disease , Theory of Mind , Humans , Huntington Disease/genetics , Huntington Disease/psychology , Neuropsychological Tests , Cognition
17.
Alzheimers Dement ; 20(4): 2873-2885, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38450831

ABSTRACT

INTRODUCTION: Rate of cognitive decline (RCD) in Alzheimer's disease (AD) determines the degree of impairment for patients and of burden for caretakers. We studied the association of RCD with genetic variants in AD. METHODS: RCD was evaluated in 62 familial AD (FAD) and 53 sporadic AD (SAD) cases, and analyzed by whole-exome sequencing for association with common exonic functional variants. Findings were validated in post mortem brain tissue. RESULTS: One hundred seventy-two gene variants in FAD, and 227 gene variants in SAD associated with RCD. In FAD, performance decline of the immediate recall of the Rey-Osterrieth figure test associated with 122 genetic variants. Olfactory receptor OR51B6 showed the highest number of associated variants. Its expression was detected in temporal cortex neurons. DISCUSSION: Impaired olfactory function has been associated with cognitive impairment in AD. Genetic variants in these or other genes could help to identify risk of faster memory decline in FAD and SAD patients.


Subject(s)
Alzheimer Disease , Cognitive Dysfunction , Humans , Alzheimer Disease/genetics , Alzheimer Disease/metabolism , Cognitive Dysfunction/genetics , Cognitive Dysfunction/metabolism , Brain/metabolism , Neurons/metabolism , Presenilin-1/genetics , Presenilin-1/metabolism , Mutation/genetics
19.
Cureus ; 16(3): e56502, 2024 Mar.
Article in English | MEDLINE | ID: mdl-38510518

ABSTRACT

INTRODUCTION: Sleep is one of the most important activities for health and the processes related to the central nervous system. Healthcare workers commonly present alterations in the sleep-wake cycle due to complex work schedules because 24-hour attention to the population is required in public health institutions. The increase in care needs caused by the COVID-19 pandemic caused changes in work schedules; as in Mexico, the number of patients requiring consultation in all public health units increased. Chronic partial sleep deprivation (< 7 hours of sleep in the 24-hour cycle) is the most frequent sleep alteration in Mexican health workers. However, it has not been explored whether work modifications due to the pandemic had an impact on the sleep quality of workers. OBJECTIVE: We aimed to describe the prevalence of poor sleep quality and the associated factors in workers (clinical and non-clinical) of a primary care medical unit. MATERIAL AND METHODS: We conducted an analytical and cross-sectional study during November and December 2022. We used the following tools for studying clinical and non-clinical staff working at a family medicine primary care unit: Pittsburgh Sleep Quality Index, Hamilton Anxiety Scale, Beck Depression Inventory, Maslach Burnout Inventory, and Graffar-Méndez-Castellanos socioeconomic level scale, as well as a data collection sheet and a survey of workers' knowledge, attitudes, fears, and needs regarding COVID-19. RESULTS: A total of 233 workers were surveyed. The prevalence of poor sleep quality was 56.7%. A higher score on the Beck Depression Inventory (OR: 1.21, CI 95%: 1.13-1.29), being a doctor (OR: 3.48, CI 95%: 1.5-8.01), and frequent alcohol consumption (OR: 2.4, CI 95%: 1.13-5.2) were identified as risk factors for poor sleep quality. A lower score in the depersonalization dimension of the Maslach Burnout Inventory (OR: 0.5, CI 95%: 0.26-0.99) was identified as a protective factor for poor sleep quality. CONCLUSIONS: During the pandemic, the stress of health workers increased due to work alterations that were necessary to treat the greatest number of patients, so their quality of sleep decreased. Unfortunately, the mental health of healthcare workers is often under-assessed in many institutions. Thus, it is relevant to identify risk factors for alterations (especially those of sleep), since by identifying the target population, comprehensive interventions can be carried out, which can reduce the prevalence of burnout, anxiety, and depression, but if not addressed, the alterations can lead to inadequate care for users of health units.

20.
J Mol Graph Model ; 129: 108728, 2024 06.
Article in English | MEDLINE | ID: mdl-38412811

ABSTRACT

The electron density depletion associated with π-hole at the ring center typical of energetic compounds was clearly revealed by the molecular electrostatic potential (ESP). In addition, the spatial arrangement of NO2 groups appears to affect the ESP value in the ring center, and therefore sensitivity to detonation. Indeed, for monocyclic nitrobenzene compounds with the same number of NO2 groups, the ESP value in the ring center decreases as the NO2 groups are more closely spaced. As expected, the central rings become less aromatic as NO2 groups are added. The MCI, PDI, PLR, NICSzz(1), FLU indices are all strongly correlated with the ESP values observed in the ring center of the set of nitrobenzenes. Aromaticity indices based on electron delocalization criteria appear to be very sensitive to small variations in aromaticity. Among magnetic-based indices, only NICSzz(1) is capable to predict small changes in aromaticity. The PLR index derived from conceptual DFT is quite relevant for predicting small variations in aromaticity. According to our results, the most suitable aromaticity index is not based on a single criterion, and that selecting it is more subtle. Therefore, it is important to combine information from several criteria to obtain a more complete description of the aromaticity of the studied compounds.


Subject(s)
Nitro Compounds , Nitrogen Dioxide , Static Electricity
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