Journal of Atomic and Molecular Sciences最新文献_第10页

An algebraic method to determine the local field of condensed system 确定凝聚系统局部场的一种代数方法

Journal of Atomic and Molecular Sciences Pub Date : 2015-06-01 DOI: 10.4208/jams.041615.052015a

W. Ren

引用次数: 0

A graphic method for computing multi-atomic resonant photoemission cross section 一种计算多原子共振光发射截面的图解方法

Journal of Atomic and Molecular Sciences Pub Date : 2015-06-01 DOI: 10.4208/JAMS.040715.050915A

X. Ma

引用次数: 0

The photoassociation reaction of ultracold atoms 超冷原子的光缔合反应

Journal of Atomic and Molecular Sciences Pub Date : 2015-06-01 DOI: 10.4208/jams.091215.101815a

Q. Meng

引用次数: 0

ESIPT of 1-[N-(2-pyridyl) aminomethylidene]-2(1H)-Naphtalenone: A TDDFT study 1-[N-(2-吡啶基)氨基甲基]-2(1H)-萘达烯酮的ESIPT: TDDFT研究

Journal of Atomic and Molecular Sciences Pub Date : 2015-06-01 DOI: 10.4208/JAMS.071615.081615A

D. Yang

引用次数: 4

Quasiclassical Trajectory Study of Stereodynamics for Exchange Reactions H'(D')+H(D)S 交换反应H'(D')+H(D)S的准经典立体动力学轨迹研究

Journal of Atomic and Molecular Sciences Pub Date : 2015-03-01 DOI: 10.4208/JAMS.010114.022015A

Bo Zhou, Q. Wei

引用次数: 0

Sulfoxides as response elements for fluorescent chemosensors: Does it work? 亚砜作为荧光化学传感器的响应元件:它有效吗?

Journal of Atomic and Molecular Sciences Pub Date : 2015-03-01 DOI: 10.4208/JAMS.120214.013115A

Junsheng Chen, Li Zhao, Yang Yang, Tianshu Chu

{"title":"Sulfoxides as response elements for fluorescent chemosensors: Does it work?","authors":"Junsheng Chen, Li Zhao, Yang Yang, Tianshu Chu","doi":"10.4208/JAMS.120214.013115A","DOIUrl":"https://doi.org/10.4208/JAMS.120214.013115A","url":null,"abstract":"Our density functional theory (DFT)/time-dependent DFT (TDDFT) calculations for the sensing mechanism of a series of sulfoxide based metal-responsive fluorescent chemosensors, suggested that the intramolecular charge transfer (ICT) is not a reasonable mechanism for these chemosensors. The calculated electronic transition energies, the corresponding oscillator strengths of these chemosensors and the involving frontier molecular orbital analysis indicated that there is no obviously ICT state with a transition oscillator strength approaching to zero. The fluorescence quenching of these chemosensors cannot be explained by ICT process. The ground state optimized structures of chemosensors and their complexes indicated that there might be twisted excited configuration for these chemosensors and the twisted excited state configuration may response for the fluorescence quenching. The configuration change can be blocked in the Zn complex that is responsible for these complexes showing fluorescence emission enhancement. In order to understand the function of the sulfoxides group in these metal-responsive fluorescent chemosensors, excited state configuration optimization as well as the excited state hydrogen bond effect on the fluorescence enhancement in the aqueous solvent will be conducted. PACS: 34.70.+e; 42.70.-a","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2015-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89853922","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: 1

Quantum dynamics study of H exchange reaction of H'(2S) + CH(X2Π) → H(2S) + CH'(X2Π) and Isotope Reactions of H(2S) + CH(X2Π) → C(1D) + H2(X1Σ+g) H'(2S) + CH(X2Π)→H(2S) + CH'(X2Π)的氢交换反应和H(2S) + CH(X2Π)→C(1D) + H2(X1Σ+g)同位素反应的量子动力学研究

Journal of Atomic and Molecular Sciences Pub Date : 2015-03-01 DOI: 10.4208/jams.123014.021515a

Yunhui Wang, K. Deng, R. Lu

引用次数: 0

An investigation of excited-state intramolecular proton transfer mechanism of new chromophore 新发色团分子内激发态质子转移机理的研究

Journal of Atomic and Molecular Sciences Pub Date : 2015-03-01 DOI: 10.4208/JAMS.100314.010115A

Yanling Cui, Pengyu Li, Jing Wang, P. Song, Lixin Xia

{"title":"An investigation of excited-state intramolecular proton transfer mechanism of new chromophore","authors":"Yanling Cui, Pengyu Li, Jing Wang, P. Song, Lixin Xia","doi":"10.4208/JAMS.100314.010115A","DOIUrl":"https://doi.org/10.4208/JAMS.100314.010115A","url":null,"abstract":"Based on the time-dependent density functional theory (TDDFT), the excited state intramolecular proton transfer (ESIPT) mechanism of a new compound 1 chromophore synthesized and designed by Liu et al. [Journal of Photochemistry and Photobiology B: Biology., 138 (2014), 75-79] has been investigated theoretically. The calculations of primary bond lengths, angles and the IR vibrational spectra verified the intramolecular hydrogen bond was strengthened. The fact that reproducing the experimental absorbance and fluorescence emission spectra well theoretically demonstrates that the TDDFT theory we adopted is reasonable and effective. In addition, intramolecular charge transfer based on the frontier molecular orbitals demonstrated the indication of the ESIPT reaction. The constructed potential energy curves of ground state and the first excited state based on keeping the O-H distance fixed at a serious of values have been used to illustrate the ESIPT process. A little barrier of 2.45 kcal/mol in the first excited state potential energy curve provided the transfer mechanism. Further, the phenomenon of fluorescence quenching has been explained reasonably based on the ESIPT mechanism. PACS: 31.25.Jf; 82.39.Jn","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2015-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82675740","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: 22

Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study 芒果苷的抗氧化机理及各向异性电荷输运特性的理论研究

Journal of Atomic and Molecular Sciences Pub Date : 2015-03-01 DOI: 10.4208/JAMS.122214.022515A

Chun-yuan Hou, G. Chai, Haijun Li

{"title":"Antioxidative mechanism and anisotropic charge transport properties of mangiferin: A theoretical study","authors":"Chun-yuan Hou, G. Chai, Haijun Li","doi":"10.4208/JAMS.122214.022515A","DOIUrl":"https://doi.org/10.4208/JAMS.122214.022515A","url":null,"abstract":"A quantum mechanical approach has been used to investigate the antioxidative mechanism for scavenging •OOH and •OH radicals using mangiferin in solution phase. Mangiferin is also used as a potent applicant for organic semiconductor. The charge-transport properties in mangiferin have been studied based on the first-principle DFT combined with the Marcus-Hush theory. Density functional theory (DFT) calculations at the B3LYP/6-311+G(d,p) level were used to optimize mangiferin and its different forms. The lowest theoretical bond dissociation enthalpy (BDE) value for 7-OH site of mangiferin in water, indicates that 7-OH group is important in the antioxidant activity. The relative values of enthalpies also show that oxidation of mangiferin by •OOH and •OH radical is an exothermic process. The predicted maximum electron mobility value of mangiferin is 0.148 cm2 V−1 s−1, which appears at the orientation angle near 49◦/311◦ of conducting channel on the reference planes ab. Theoretical investigation of natural semiconductors is helpful for designing higher performance electronic materials used in biochemical and industrial field to replace expensive and rare organic materials. PACS: 34.70.+e; 42.70.Nq","PeriodicalId":15131,"journal":{"name":"Journal of Atomic and Molecular Sciences","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2015-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83000860","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: 3

The theoretical research on the chiral transition of ibuprofen molecules under isolated conditions 分离条件下布洛芬分子手性转变的理论研究

Journal of Atomic and Molecular Sciences Pub Date : 2014-11-01 DOI: 10.4208/JAMS.022514.031414A

Zuocheng Wang, Fengliang Liu, Li-ping Wang, Hua Tong, Tianrong Yu, Lily Dong

引用次数: 0