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1.
J Colloid Interface Sci ; 670: 635-646, 2024 Sep 15.
Article in English | MEDLINE | ID: mdl-38781654

ABSTRACT

The challenge of mitigating pollution stemming from industrial exhaust emissions is a pressing issue in both academia and industry. This study presents the successful synthesis of nitrogen-defect-enriched graphite carbon nitride (g-C3N4) using a two-step calcination technique. Furthermore, a g-C3N4-Au heterostructure was fabricated through the photo-deposited Au quantum dots (QDs). When subjected to visible light irradiation, this heterostructure exhibited robust nitric oxide (NO) photooxidation activity and stability. With its fluffy, porous structure and large surface area, the nitrogen-defect-enriched g-C3N4 provides more active sites for photooxidation processes. The ability of g-C3N4 to absorb visible light is enhanced by the local surface plasmon resonance (LSPR) effect of Au QDs. Additionally, the lifetime of photogenerated charge carriers is extended by the presence of N defects and Au, which effectively prevent photogenerated electron-hole pairs from recombining during the photooxidation process. Moreover, the oxidation pathway of NO was analyzed through In-situ Fourier transform infrared (FT-IR) spectroscopy and Density Functional Theory (DFT) calculation. Computational findings revealed that the introduction of Au QDs decreases the activation energy of the oxidation reaction, thereby facilitating its occurrence while diminishing the formation of intermediate products. As a result, NO is predominantly converted to nitrate (NO3-). This work unveils a novel approach to constructing semiconductor-cocatalyst heterostructures and elucidates their role in NO photooxidation.

2.
J Ethnopharmacol ; 331: 118278, 2024 Sep 15.
Article in English | MEDLINE | ID: mdl-38710457

ABSTRACT

ETHNOPHARMACOLOGICAL RELEVANCE: Xihuang pills, a time-honored Chinese compound formula with a history spanning thousands of years, have demonstrated remarkable efficacy in treating various cancers, such as breast cancer, colon cancer, and liver cancer. Clinical applications over the years have established their effectiveness. Several scholars conducting experimental studies have elucidated the potent tumor-suppressing effects of Xihuang pills. While the inhibition of tumor vascular development and prevention of tumor cell invasion and metastasis have been well-explored mechanisms, the impact on the tumor immune microenvironment has received less attention. This study focuses on investigating the immune microenvironment adjustments induced by Xihuang pills in hepatocellular carcinoma. AIM OF THE STUDY: Tumour cells will find an escape phenomenon during tumour immunotherapy, which will affect immunotherapy results. We will research the regulation of the tumour immune microenvironment, to provide a more complete and precise basis for the elucidation of the mechanism of Xihuang pills in treating cancers. It provides new research ideas for people to treat liver cancer. MATERIALS AND METHODS: Through in vivo and in vitro assessments confirming the intervention effects of Xihuang pills, we observed alterations in T cell typing, macrophage polarization, and tumor-associated cytokine levels. The primary active ingredients of Xihuang pills were identified using UPLC-MS/GC-MS, and relevant pathways in the treatment of hepatocellular carcinoma were predicted through network pharmacology. Combining the network pharmacology approach, we predicted the pathways relevant to Xihuang pills in treating hepatocellular carcinoma and experimentally validated the involvement of PD-1/PD-L1, a key immunity-related axis. RESULTS: Xihuang Pill has a regulatory effect on the tumor immune microenvironment. CONCLUSIONS: The results indicated that Xihuang pills could impact splenic lymphocyte phenotyping, macrophage polarization, and IL-6 cytokine expression in liver cancer mice. The mechanism of action was associated with the regulation of the PD-1/PD-L1 signaling pathway by the STAT3 protein.


Subject(s)
B7-H1 Antigen , Drugs, Chinese Herbal , Liver Neoplasms , STAT3 Transcription Factor , Tumor Microenvironment , Tumor Microenvironment/drug effects , Drugs, Chinese Herbal/pharmacology , Drugs, Chinese Herbal/therapeutic use , Animals , STAT3 Transcription Factor/metabolism , B7-H1 Antigen/metabolism , Liver Neoplasms/drug therapy , Liver Neoplasms/immunology , Mice , Humans , Signal Transduction/drug effects , Carcinoma, Hepatocellular/drug therapy , Carcinoma, Hepatocellular/immunology , Male , Cell Line, Tumor , Mice, Inbred BALB C , Mice, Inbred C57BL
3.
Plant J ; 2024 Apr 29.
Article in English | MEDLINE | ID: mdl-38683723

ABSTRACT

Stomatal immunity plays an important role during bacterial pathogen invasion. Abscisic acid (ABA) induces plants to close their stomata and halt pathogen invasion, but many bacterial pathogens secrete phytotoxin coronatine (COR) to antagonize ABA signaling and reopen the stomata to promote infection at early stage of invasion. However, the underlining mechanism is not clear. SAD2 is an importin ß family protein, and the sad2 mutant shows hypersensitivity to ABA. We discovered ABI1, which negatively regulated ABA signaling and reduced plant sensitivity to ABA, was accumulated in the plant nucleus after COR treatment. This event required SAD2 to import ABI1 to the plant nucleus. Abolition of SAD2 undermined ABI1 accumulation. Our study answers the long-standing question of how bacterial COR antagonizes ABA signaling and reopens plant stomata during pathogen invasion.

4.
J Med Food ; 27(4): 287-300, 2024 Apr.
Article in English | MEDLINE | ID: mdl-38442325

ABSTRACT

Secondary osteoporosis is frequently due to the use of high-dose glucocorticoids (GCs). The existing strategy for managing glucocorticoid-induced osteoporosis (GIOP) is considered insufficient and remains in a state of ongoing evolution. Therefore, it is crucial to develop more precise and effective agents for the treatment of GIOP. The constituents of Reynoutria multiflora (Thunb.) Moldenke, specifically Polygonum multiflorum (PM) Thunb, have previously shown promise in mitigating osteopenia. This study aimed to investigate the therapeutic effects of an ethanolic PM extract (PMR30) against GIOP in male rats. Prednisone (6 mg/kg/day, GC) was continuously administered to rats to induce GIOP, and they were subjected to treatment with or without ethanolic PMR30 for a duration of 120 days. Serum was collected for biochemical marker analysis. Bone histomorphometric, histological, and TUNEL analyses were performed on tibia samples. The protein expressions of LC3, Agt5, and Beclin 1 in the femur underwent examination through western blotting. Prolonged and excessive GC treatment significantly impeded bone formation, concomitant with reduced bone mass and body weight. It also suppressed OCN and OPG/RANKL in serum, and decreased Beclin 1 and LC3 in bone. Simultaneously, there was an elevation in bone resorption markers and apoptosis. Treatments with both high dose and low dose of PMR30 alleviated GIOP, stimulated bone formation, and upregulated OCN and OPG/RANKL, while suppressing TRACP-5b, CTX-I, and apoptosis. The impact of PMR30 possibly involves the enhancement of autophagy proteins (LC3, Agt5, and Beclin 1) and the inhibition of apoptosis within the bone. PMR30 holds promise as a prospective therapeutic agent for preventing and treating GIOP.


Subject(s)
Fallopia multiflora , Osteoporosis , Rats , Male , Animals , Glucocorticoids/adverse effects , Reynoutria , Beclin-1 , Osteoporosis/chemically induced , Osteoporosis/drug therapy , Osteoporosis/metabolism
5.
J Comput Chem ; 45(19): 1630-1641, 2024 Jul 15.
Article in English | MEDLINE | ID: mdl-38539259

ABSTRACT

The synergistic regulation of the multi-functional sites on one receptor molecule with different cationic effectors for anion recognition is scarce to be well understood from the experiment and theory. In this work, a new anion receptor with three functional zones including ether hole, biurea and double bipyridine groups (EUPR) is designed expecting to enhance the chloride anion recognition together with a rational synthesis path being proposed based on four simple and mature organic reaction steps. The conformational structures of the designed receptor EUPR and the binding behaviors for three kinds of ions (Cl-, Na+, and Ag+) are deeply investigated by using density functional theoretical calculations. It is found that Cl- binding via the hydrogen bond interaction can be significantly enhanced and synergistically regulated by the two kinds of cations and the corresponding conformational changes of receptor EUPR. Especially, the conformational pre-organization of receptor caused by the encapsulation of sodium ion into ether hole is benefit to the binding for Cl- in both thermodynamics and kinetics. Na+ binding, in turn, can ever be enhanced by chloride anion, whereas it seems that Ag+ binding cannot always be enhanced by chloride anion, reflecting an electrical complementary matching and mutual enhancement effect for different counter ions. Moreover, solvent effect calculations indicate that EUPR may be an ideal candidate structure for Cl- recognition by strategy of counter ion enhancement in water. Additionally, a visual study of intermolecular noncovalent interaction (NCI) and molecular electrostatic potential (ESP) are used for the analysis on the nature of interactions between receptor and bound ions.

6.
J Affect Disord ; 347: 549-556, 2024 02 15.
Article in English | MEDLINE | ID: mdl-38072163

ABSTRACT

INTRODUCTION: Depressive symptoms, anxiety symptoms, and comorbidity increased in junior high school students due to the outbreak of COVID-19. The objective of this study was to measure the impacts of parenting style on depressive symptoms, anxiety symptoms, and their comorbidity in Chinese junior high school students during the COVID-19 pandemic lockdown period. METHODS: An online survey was conducted in June 2020 among 3117 junior high school students from Shandong Province, China. The Egna Minnen av Barndoms Uppfostran scale was used to measure parenting styles. The 9-item Patient Health Questionnaire scale and the 7-item Generalized Anxiety Disorder scale were used to measure depressive symptoms and anxiety symptoms, respectively. Multinomial logistic regression was conducted with SPSS 25.0 Version. RESULTS: 3117 junior school students enrolled in this study. The prevalence of depressive symptoms only, anxiety symptoms only, and comorbidity among junior high school students was 11.55 %, 5.29 %, and 22.97 %. Paternal over-protection was a risk factor not only for depressive symptoms only (OR = 1.075, 95 % CI = 1.020-1.134) but for anxiety symptoms only (OR = 1.090, 95 % CI = 1.016-1.170) and comorbidity (OR = 1.098, 95 % CI = 1.050-1.148). Paternal over-interference was a protective factor for depressive symptoms only (OR = 0.947, 95 % CI = 0.908-0.987) and comorbidity (OR = 0.953, 95 % CI = 0.921-0.986). However, maternal over-interference and over-protection were risk factors for depressive symptoms only (OR = 1.039, 95 % CI = 1.011-1.068). LIMITATIONS: This was a cross-sectional study and the causal inferences could not be conducted. CONCLUSIONS: Junior high school students with poorer family environmental factors were more likely to suffer from the comorbidity of anxiety symptoms and depressive symptoms during the COVID-19 pandemic lockdown. Decision-makers from the government, educational, and healthcare institutions should pay more attention to junior high school students at higher risk of mental disorders due to poor parenting styles. We should discuss family interventions in the future to prevent mental disorders in junior high school students.


Subject(s)
COVID-19 , Male , Humans , COVID-19/prevention & control , COVID-19/epidemiology , Depression/epidemiology , Depression/etiology , Cross-Sectional Studies , Pandemics , Parenting , Communicable Disease Control , Anxiety/epidemiology , Anxiety/etiology , Students , Comorbidity , China/epidemiology
7.
Front Pharmacol ; 14: 1276038, 2023.
Article in English | MEDLINE | ID: mdl-38116081

ABSTRACT

Salvia miltiorrhiz, commonly known as "Danshen" in Chinese medicine, has longstanding history of application in cardiovascular and cerebrovascular diseases. Renowned for its diverse therapeutic properties, including promoting blood circulation, removing blood stasis, calming the mind, tonifying the blood, and benefiting the "Qi", recent studies have revealed its significant positive effects on bone metabolism. This potential has garnered attention for its promising role in treating musculoskeletal disorders. Consequently, there is a high anticipation for a comprehensive review of the potential of Salvia miltiorrhiza in the treatment of various musculoskeletal diseases, effectively introducing an established traditional Chinese medicine into a burgeoning field. AIM OF THE REVIEW: Musculoskeletal diseases (MSDs) present significant challenges to healthcare systems worldwide. Previous studies have demonstrated the high efficacy and prospects of Salvia miltiorrhiza and its active ingredients for treatment of MSDs. This review aims to illuminate the newfound applications of Salvia miltiorrhiza and its active ingredients in the treatment of various MSDs, effectively bridging the gap between an established medicine and an emerging field. METHODS: In this review, previous studies related to Salvia miltiorrhiza and its active ingredients on the treatment of MSD were collected, the specific active ingredients of Salvia miltiorrhiza were summarized, the effects of Salvia miltiorrhiza and its active ingredients for the treatment of MSDs, as well as their potential molecular mechanisms were reviewed and discussed. RESULTS: Based on previous publications, Salvianolic acid A, salvianolic acid B, tanshinone IIA are the representative active ingredients of Salvia miltiorrhiza. Their application has shown significant beneficial outcomes in osteoporosis, fractures, and arthritis. Salvia miltiorrhiza and its active ingredients protect against MSDs by regulating different signaling pathways, including ROS, Wnt, MAPK, and NF-κB signaling. CONCLUSION: Salvia miltiorrhiza and its active ingredients demonstrate promising potential for bone diseases and have been explored across a wide variety of MSDs. Further exploration of Salvia miltiorrhiza's pharmacological applications in MSDs holds great promise for advancing therapeutic interventions and improving the lives of patients suffering from these diseases.

8.
J Org Chem ; 88(17): 12257-12264, 2023 Sep 01.
Article in English | MEDLINE | ID: mdl-37579280

ABSTRACT

A transition-metal-free hydrosilylation of allenes is reported herein by using commercially available lithium triethylborohydride (LiHBEt3) as the catalyst. Both mono- and disubstituted allenes could be hydrosilylated with primary or secondary silanes effectively. This reaction represents an environmental and economic method to prepare (E)-allylsilanes in good yields along with decent selectivities.

9.
Org Lett ; 25(28): 5185-5190, 2023 Jul 21.
Article in English | MEDLINE | ID: mdl-37439552

ABSTRACT

Cp*Rh(III)-catalyzed nitro-directed C-H alkylation/alkenylation of nitroarenes has been reported for the first time. This protocol is associated with the features of high efficiency, broad substrate scope, and good functional group compatibility. Additionally, gram-scale experiments and synthetic applications proved the practicability of the method. Moreover, preliminary mechanistic investigations consistently revealed C-H bond cleavage as the rate-limiting step.

10.
Sci Rep ; 13(1): 10910, 2023 07 05.
Article in English | MEDLINE | ID: mdl-37407699

ABSTRACT

Stressful life events (SLEs) closely correlates with depressive symptoms. Although vulnerability-stress model suggests SLEs interacted with dysfunctional attitudes (DA) to predict depression, the mediation role of DA is poorly understood. Therefore, this study intended to investigate the mediating role of DA and the moderating role of sex between SLEs and self-reported depression. A cross-sectional survey was conducted with a sample of 7769 Chinese college students. Participants were assessed in terms of self-reported SLEs, DA and depression variables. Results showed that there were significant sex differences in both SLE and DA. DA mediated the association between SLE and self-reported depression. The moderated mediation model analysis showed that the interaction of SLEs and sex significantly predicted DA in mediator variable model and self-reported depression in dependent variable model. Results indicated that DA partially mediated the association between SLEs and self-reported depression, and sex moderates the association between SLEs and both DA and self-reported depression, which females have bigger changes of DA and depressive symptoms across low and high levels of SLEs than males.


Subject(s)
Depression , Stress, Psychological , Female , Humans , Male , Attitude , Cross-Sectional Studies , Life Change Events , Students , Sex Factors
11.
Org Lett ; 25(28): 5179-5184, 2023 Jul 21.
Article in English | MEDLINE | ID: mdl-37415264

ABSTRACT

Rh (III)-catalyzed dienylation and cyclopropylation of 1,2,3-benzotriazinones with alkylidenecyclopropanes (ACPs) has been achieved. Different from the previous reports of 1,2,3-benzotriazinones, the triazinone ring remained intact in this C-H bond functionlization reaction. Also, the denitrogenative cyclopropylation could also be realized by changing the reaction temperature. This protocol is featured with high E selectivity, wide substrate scope, and divergent structures of products.

12.
Microbiol Resour Announc ; 12(7): e0030823, 2023 Jul 18.
Article in English | MEDLINE | ID: mdl-37284786

ABSTRACT

The complete genome sequence of "Candidatus Phytoplasma aurantifolia" TB2022, which consists of one 670,073-bp circular chromosome, is presented in this work. This bacterium is associated with sweet potato little leaf disease in Fujian Province, China.

13.
J Affect Disord ; 338: 100-106, 2023 10 01.
Article in English | MEDLINE | ID: mdl-37290524

ABSTRACT

BACKGROUND: Panic disorder (PD), major depressive disorder (MDD), and the comorbidity (PD&MDD) in college students have caused a heavy disease burden for individuals and families. However, little was known for the comorbidity, especially the impact of parental rearing style on the incidence of the PD&MDD comorbidity. METHODS: A cohort study was conducted among 6652 Chinese college students. Composite International Diagnostic Interview (CIDI-3.0) was used for disease diagnosis. The parental rearing styles were measured by the Egna Minnen Beträffande Uppfostran (EMBU) scale and factor analysis was used to reduce the dimension of the EMBU scale. Multinomial logistic regression models were used to determine the relationships between parenting styles and disease incidence. SPSS version 26.0 was used for all statistical analyses. RESULTS: The 1-year incidence of PD, MDD, and PD&MDD comorbidity was 0.27 %, 2.04 %, and 0.21 %, respectively. Emotional warmth mode (OR = 0.753, 95%CI: 0.631-0.899, P < 0.01) were only negatively correlated with major depressive disorder. However, punishment denial mode (OR = 1.857, 95%CI: 1.316-2.620, P < 0.01) and over-participation mode (OR = 1.862, 95%CI: 1.176-2.949, P < 0.01) were positively correlated with the comorbidity of panic disorder and major depressive disorder. LIMITATIONS: The limited follow-up period was only 1 year in this study which had impacted the collection of new onset cases. CONCLUSIONS: Parental rearing style has a long-term influence on the psychiatric status of college students. Parenting style interventions working as the second level of mental disorder prevention will play an important role in MDD, PD and comorbidity prevention.


Subject(s)
Depressive Disorder, Major , Panic Disorder , Humans , Panic Disorder/epidemiology , Panic Disorder/diagnosis , Depressive Disorder, Major/epidemiology , Cohort Studies , Incidence , Parents/psychology , Students , Comorbidity
14.
J Orthop Translat ; 40: 37-48, 2023 May.
Article in English | MEDLINE | ID: mdl-37304218

ABSTRACT

Background: Osteopenia and fragile fractures are diabetes-associated complications. Many hypoglycemic drugs have effects on bone metabolism. Metformin, as is a prescribed medication for type 2 diabetes mellitus (T2DM), had been reported to have osteoprotective effects beyond its hypoglycemic effect, however the potential mechanism behind these effects remains unclear. In this study, we aimed to investigate the comprehensive effects of metformin on bone metabolism in T2DM rat model and elucidate the potential mechanism. Methods: Goto-Kakizaki spontaneous T2DM rats with significant hyperglycemia were treated with/without metformin for 20 weeks. Glucose tolerance was tested and all rats were weighed every two weeks. The osteoprotective effects of metformin in diabetic rats were determined by quantifying serum bone biomarkers, µ-CT imaging, histological staining, bone histomorphometry, and biomechanical properties analyses. Potential targets of metformin in the treatment of T2DM and osteoporosis were predicted using network pharmacology. The effects of metformin on mesenchymal stem cells (C3H10) cultured in high glucose medium were evaluated by CCK-8 assay, alkaline phosphatase (ALP) staining, qPCR and western blotting. Results: This study demonstrated that metformin significantly attenuated osteopenia, decreased serum glucose and glycated serum protein (GSP) levels, improved bone microarchitecture, and biomechanical properties in GK rats with T2DM. Metformin significantly increased biomarkers of bone formation, and significantly decreased muscle ubiquitin C (Ubc) expression. Network pharmacology analysis found that signal transducer and activator of transcription1 (STAT1) would be a potential target of metformin for regulating bone metabolism. Metformin increased C3H10 â€‹cell viability in vitro, alleviated ALP inhibition caused by hyperglycemia, increased the osteogenic gene expression of runt-related transcription factor 2 (RUNX2), collagen type I alpha 1 (Col1a1), osteocalcin (OCN), and ALP, while suppressing RAGE and STAT1 expression. Metformin also increased the protein expression of Osterix and decreased that of RAGE, p-JAK2, and p-STAT1. Conclusions: Our results demonstrate that metformin attenuated osteopenia and improved bone microarchitecture in GK rats with T2DM and significantly promoted stem cell osteogenic differentiation under high glucose condition. The effects of metformin on bone metabolism are closely associated with the suppression of RAGE-JAK2-STAT1 signaling axis. The translational potential of this article: Our research provides experiment evidence and potential mechanistic rationale for the use of metformin as an effective candidate for diabetes-induced osteopenia treatment.

15.
Inorg Chem ; 62(23): 8993-9004, 2023 Jun 12.
Article in English | MEDLINE | ID: mdl-37262348

ABSTRACT

A new carbonaceous nanohoop, [4]cyclopara-1,2-diphenylethylene ([4]CPDPE, composed by four 1,2-diphenylethylene units linked via the para of the phenyls), is designed together with two rational synthesis paths being proposed. The Saturn-like host-guest systems formed with the [4]CPDPE nanoring and fullerene C60/70 are explored using density functional theory calculations. The results evidence that the geometry mutual matching between [4]CPDPE and C60/70 is perfect, and the [4]CPDPE⊃C60/70 complexes could be formed spontaneously with high binding energies. Thermodynamic calculation results show that it essentially prefers to selectively recognize C70 over its smaller cousin C60. More interestingly, the [4]CPDPE nanoring could present the regular ring cylinder and the saddle shapes via configuration transformation between its all-trans form and all-cis form, so as to theoretically realize the fullerene encapsulation and release under photoirradiation. Furthermore, the 2:1 interaction structure ([4]CPDPE2⊃Dimer-C60) and properties are investigated. Additionally, the ultraviolet-visible (UV-vis) spectra are simulated, and host-guest noncovalent interaction (NCI) regions are investigated based on the electron density and reduced density gradient (RDG), which may be helpful for a deep understanding of the present designed systems in future.

16.
Microbiol Resour Announc ; 12(6): e0030623, 2023 Jun 20.
Article in English | MEDLINE | ID: mdl-37227269

ABSTRACT

The complete genome sequence of "Candidatus Phytoplasma asteris" QS2022, which consists of one 834,303-bp circular chromosome, is presented in this work. This bacterium is associated with lettuce chlorotic leaf rot disease in Fujian Province, China.

17.
Meat Sci ; 201: 109174, 2023 Jul.
Article in English | MEDLINE | ID: mdl-37054497

ABSTRACT

This study investigated the effects of adenosine (ADO) and adenosine 5'-monophosphate (AMP) supplementation on the growth performance, carcass characteristics, meat quality, and lipid metabolism in adipose tissues of finishing pigs. The pigs were allocated to three treatment groups: the control diet, 0.2%ADO diet, or 0.2%AMP diet. Compared with CON group (CON), both ADO and AMP groups increased in carcass straight length (P < 0.05) and decreased in drip loss (P < 0.05), while AMP group tended to increase in redness value (P = 0.05) and decreased in free amino acid content in longissimus thoracis (LT) muscle (P < 0.05). Additionally, ADO or AMP supplementation increased the ADO or AMP content in serum, adipose tissue, and LT muscle (P < 0.05), as well as the protein level of adenosine 2A receptor (A2a) in adipose tissue (P < 0.05). Moreover, both ADO and AMP groups showed an increase in the expression of lipolysis genes (ATGL and HSL) in adipose tissue (P < 0.05). Overall, AMP supplementation could improve meat quality, and ADO and AMP supplementation regulate the lipid metabolism of finishing pigs.


Subject(s)
Body Composition , Lipid Metabolism , Swine , Animals , Diet/veterinary , Adipose Tissue/chemistry , Meat/analysis , Dietary Supplements , Animal Feed/analysis
18.
Org Lett ; 25(17): 3146-3151, 2023 May 05.
Article in English | MEDLINE | ID: mdl-37083314

ABSTRACT

We developed 2,4,5,6-tetrakis(2,7-dibromo-9H-carbazol-9-yl)isophthalonitrile (2,7-Br-4CzIPN) as a new photosensitizer for the energy-transfer-driven N-O bond dissociation of oxime esters. In the presence of 2,7-Br-4CzIPN, difunctionalization of alkenes with oxime esters, including oxyimination, aminocarboxylation, and amidylimination, could afford a variety of versatile molecules in good yields with excellent regioselectivity, which widely occur in natural products and drugs. Our theoretical investigations and experiments have demonstrated that 2,7-Br-4CzIPN has unique photophysical properties, favorable triplet energy, and excellent photocatalytic activity.

20.
Phys Chem Chem Phys ; 25(7): 5743-5757, 2023 Feb 15.
Article in English | MEDLINE | ID: mdl-36744403

ABSTRACT

Developing π electron conjugated groups as covalent bonded bridges between fullerenes in their oligomers is key to optimizing and maximizing functions of the fullerene-based materials. In this work, a series of novel conjugated chain bonded fullerene C60 oligomers (CBFOs) with a well-defined nano-architecture and "grape bunches" shapes are rationally designed and viably constructed based on fullerene-carbenes by means of DFT calculations. The results show that the presently designed CBFOs present a much better electron-accepting ability together with a much lower reorganization energy than the isolated fullerene C60, and characterized as the potential ideal candidate for electron acceptors. The frontier molecular orbital and electron density analysis can well support the results of diabatic electron affinity (EAa) and vertical electron affinity (EAv) calculations. Moreover, these CBFOs exhibit strong absorption in the visible region but no obvious absorption in the ultraviolet region. In addition, the optical properties of the CBFOs and two dimensional structure are also simulated and explored theoretically. We hope that the present study would be helpful for developing covalent-bonded-fullerene based electron trap molecular materials, building blocks of nano-devices and nano-machinery applications.

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