Journal of Atomic and Molecular Sciences最新文献_第2页

An potential energy surface for the O + O2 reaction using neutral network approach 用中性网络法研究O + O2反应的势能面

Journal of Atomic and Molecular Sciences Pub Date : 2018-06-01 DOI: 10.4208/jams.101518.112818a

Wentao Sun

引用次数: 0

Modulating N-H-based excited-state intramolecular proton transfer by different electron-donating/withdrawing substituents in 2-(2’-aminophenyl)benzothiazole compounds 2-(2 ' -氨基苯基)苯并噻唑化合物中不同给/吸电子取代基对n- h基激发态质子转移的调节

Journal of Atomic and Molecular Sciences Pub Date : 2018-06-01 DOI: 10.4208/jams.030618.051518a

Dapeng Yang

{"title":"Modulating N-H-based excited-state intramolecular proton transfer by different electron-donating/withdrawing substituents in 2-(2’-aminophenyl)benzothiazole compounds","authors":"Dapeng Yang","doi":"10.4208/jams.030618.051518a","DOIUrl":"https://doi.org/10.4208/jams.030618.051518a","url":null,"abstract":"At the B3LYP/6-311+G(d, p)/IEFPCM (in dichloromethane) theory level, the N-H-based excited-state intramolecular proton transfer (N-H-based ESIPT) process of 2-(2’-aminophenyl)benzothiazole (PBT-NH2) and its three derivatives 2-(2’-methylaminophenyl)benzothiazole(PBT-NHMe), 2-(2’acetylaminophenyl)benzothiazole (PBT-NHAc) and 2-(2’-tosylaminophenyl) benzothiazole (PBT-NHTs) have been explored by the time-dependent density functional theory (TD-DFT) method. Our calculated hydrogen bond lengths and angles sufficiently confirm that the intramolecular hydrogen bonds N1-H•••N2 formed at the S0 states of the four compounds should be significantly strengthened in the S1 state, which are further supported by the results obtained based on the analyses of infrared spectra shifts. The scanned potential energy curves reveal that the energy barriers of the first singlet excited state of the four titled compounds along the ESIPT reactions are predicted at 8.74, 8.98, 6.72 and 1.69 kcal/mol, respectively, suggesting that the inclusion of a strong electron-withdrawing tosyl (Ts) group can remarkably facilitate the occurrence of the ESIPT reaction, while the involvement of an electron-donating methyl group has slight opposite effect on the ESIPT process of the amino-type hydrogen-bonding system.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81681030","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Outperformance of CAM-B3LYP than M062X density functional in mixed transition of local excitation and charge transfer CAM-B3LYP密度泛函在局部激发和电荷转移混合跃迁中的性能优于M062X

Journal of Atomic and Molecular Sciences Pub Date : 2018-06-01 DOI: 10.4208/jams.100718.111518a

Jiang Yanliu

引用次数: 2

Theoretical elaboration about excited state behaviors and fluoride anion sensor mechanism for 2-{[2-(2-Hydroxy-phenyl)-1H-benzoimidazo-5-yl]-phenyl-methylene} malononitrile 2-{[2-(2-羟基苯基)- 1h -苯并咪唑-5-基]-苯基亚甲基}丙二腈激发态行为及氟离子传感器机理的理论阐述

Journal of Atomic and Molecular Sciences Pub Date : 2018-06-01 DOI: 10.4208/JAMS.011818.042318A

Jia Li

引用次数: 12

Theoretical insights into the excited state hydrogen bond and ESIPT reaction for 2-amino-3-(2’-benzoxazolyl)quinoline and 2-amino-3-(2’-benzothiazolyl)-quinoline 2-氨基-3-(2 ' -苯并恶唑基)喹啉和2-氨基-3-(2 ' -苯并噻唑基)喹啉激发态氢键和ESIPT反应的理论见解

Journal of Atomic and Molecular Sciences Pub Date : 2018-06-01 DOI: 10.4208/jams.042518.081318a

Qiaoli Zhang

{"title":"Theoretical insights into the excited state hydrogen bond and ESIPT reaction for 2-amino-3-(2’-benzoxazolyl)quinoline and 2-amino-3-(2’-benzothiazolyl)-quinoline","authors":"Qiaoli Zhang","doi":"10.4208/jams.042518.081318a","DOIUrl":"https://doi.org/10.4208/jams.042518.081318a","url":null,"abstract":"Two N-H type excited state intramolecular proton transfer (ESIPT) systems (i.e., 2-amino-3-(2’benzoxazolyl)quinoline (ABO) and 2-amino-3-(2’-benzothiazolyl)-quinoline (ABT)) have been investigated. Adopting DFT and TDDFT methods coupling with B3LYP functional and TZVP basis set, our simulations about ABO and ABT molecules have successfully reappeared experimental results, based on which the rationality of our calculations is confirmed. Using Atoms in Molecules (AIM) analytical method, we firstly explore the interactions about chemical bond and verify the formation of hydrogen bond N-H•••N for ABO and ABT in the S0 state. Investigating the primary geometrical parameters involved in N-H•••N, we find it should be strengthened in the S1 state. Upon photoexcitation, charge transfer phenomenon is found via frontier molecular orbitals (MOs), and charge redistribution provides the tendency of ESIPT reaction for ABO and ABT. According to our constructed potential energy curves of both S0 and S1 states for ABO and ABT using two kinds of methods (i.e., the elongation of N-H single bond and the weakening of H•••N hydrogen bond), we clarify the ESIPT mechanisms and explain the recovery of four-level reaction cycle. Our searching transition state (TS) structures and simulated intrinsic reaction coordinate (IRC) path further confirm the ESIPT reaction.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"8 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2018-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85016948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 8

Theoretical and experimental study of surface-enhanced raman scattering of 4,4'-bipyridine molecule on graphene 4,4′-联吡啶分子在石墨烯表面增强拉曼散射的理论与实验研究

Journal of Atomic and Molecular Sciences Pub Date : 2018-02-01 DOI: 10.4208/jams.112317.122817a

Yong Ma, Sheng-Yu Wang, Zhen Li, Wei Hu, Shouzhen Jiang, Xiu-Neng Song, Chuan-Kui Wang

引用次数: 3

Influences of cell-penetrating peptide concentration on the penetration of phospholipid membrane 细胞穿透肽浓度对磷脂膜穿透的影响

Journal of Atomic and Molecular Sciences Pub Date : 2018-02-01 DOI: 10.4208/jams.102817.121817a

Qi Wu, Kunlun Wu, Qingtain Meng

引用次数: 0

Electronic and optical properties of graphene adsorbed with methanol molecules: first-principles calculations 甲醇分子吸附石墨烯的电子和光学性质:第一性原理计算

Journal of Atomic and Molecular Sciences Pub Date : 2018-02-01 DOI: 10.4208/jams.112217.122917a

Xiuwen Zhao, Mengyao Liu, Xiaotian Zhang, Yufeng Li, Xiaobo Yuan, J. Ren

引用次数: 0

Ambient molecule effects on the electronic transport of pyrene-1,8-dithiol molecular junction 环境分子对芘-1,8-二硫醇分子结电子输运的影响

Journal of Atomic and Molecular Sciences Pub Date : 2018-02-01 DOI: 10.4208/JAMS.110217.121717A

Jun Bi, Ran Liu, Huan Fu, Feng Sun, Zong-Liang Li

{"title":"Ambient molecule effects on the electronic transport of pyrene-1,8-dithiol molecular junction","authors":"Jun Bi, Ran Liu, Huan Fu, Feng Sun, Zong-Liang Li","doi":"10.4208/JAMS.110217.121717A","DOIUrl":"https://doi.org/10.4208/JAMS.110217.121717A","url":null,"abstract":"Due to the small size, single-molecule device may be sensitive to the ambient molecules. Thus, it is significant for fabricating single-molecule sensors to understand the influence of ambient molecule on molecular device. Based on the ab initio calculations combined with non-equilibrium Green's function method, the adsorption effects of H2O, CO2 and NO2 molecule on the pyrene-1,8-dithiol molecular junctions are studied systematically. The numerical results show that, the influence of H2O or CO2 molecule on the pyrene-1,8-dithiol molecular junction is very slight when they are adsorbed on the pyrene-1,8-dithiol molecules, which attributes to the closed-shell ground states of these two molecules. Different from H2O and CO2 molecule, being a radical, NO2 molecule shows obvious influence on the electronic transport of pyrene1,8-dithiol molecular junctions. The system with NO2 adsorbate is more conductive in the positive and lower negative bias regime than those of the other two molecular systems, which is due to the evident coupling between the states of NO2 molecule and pyrene-1,8-dithiol molecule.","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":"137 1","pages":"122-126"},"PeriodicalIF":0.0,"publicationDate":"2018-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79806599","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Binding difference of inhibitors ACD and TDZ to A-FABP revealed by molecular dynamics simulations 分子动力学模拟揭示了抑制剂ACD和TDZ与A-FABP的结合差异

Journal of Atomic and Molecular Sciences Pub Date : 2018-02-01 DOI: 10.4208/jams.110417.121517a

Fangfang Yan, Xinguo Liu, Shaolong Zhang, J. Su, Qinggang Zhang, Jianzhong Chen

引用次数: 0