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国家自然科学基金(20563005): 作品数：11被引量：4H指数：1; 导出分析报告; 相关作者：谢小光杨树姚立峰谢小光余仕问更多>>; 相关机构：曲靖师范学院云南中医药大学云南大学昆明理工大学更多>>; 相关期刊：《Chinese Journal of Structural Chemistry》《曲靖师范学院学报》《昆明理工大学学报（自然科学版）》《Chinese Chemical Letters》更多>>; 相关主题：QSARCOSB3LYPREACTIONSUBSTITUTED更多>>; 相关领域：理学医药卫生社会学建筑科学更多>>

MoS^+和COS气相反应的理论研究: 《昆明理工大学学报（自然科学版）》2012年第6期76-84,共9页杨树杨晓梅谢小光; 国家自然科学基金(20563005); 采用密度泛函B3LYP方法,研究了MoS+(4-、2Δ)和SCO在气相中的反应:氧/硫交换反应(MoS++COS→MoO++CS2),氧转移反应(MoS++COS→SMoO++CS)和硫转移反应(MoS++COS→MoS2++CO).对反应势能面上各驻点的几何构型进行了全优化,用频率分析方...; 关键词：密度泛函理论硫化钼离子反应机理

Theoretical Study on the Reaction of FeS^+(~6Σ^+,~4Ф) with COS in the Gas Phase: 《Chinese Journal of Structural Chemistry》2010年第12期1848-1856,共9页张令霞胡栋宝杨晓梅马舒野李涛洪谢小光; Supported by NNSFC (20563005);the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province (No. 2008ZC095); The possible reaction mechanisms of FeS＋（6Σ＋ and 4Ф states） with COS in the gas phase have been studied by using density functional theory at the B3LYP/TZVP and B3LYP/6-311＋G＊ levels：the O/S exchange reaction...; 关键词：iron sulfide cation COS reaction mechanism B3LYP

A computational study on the gas phase reaction of Os^+ with N_2O: 《Chinese Chemical Letters》2009年第8期1010-1014,共5页Tao Hong Li Chuan Ming Wang Shi Wen Yu Xiang Yi Liu Hui Fu Xiao Guang Xie; supported by the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China(Southwest Forestry University);the National Natural Science Foundation of China(No.20563005);the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province.; The reaction of Os^＋（^6D, ^4F） with N20 has been investigated at B3LYP/TZVP and CCSD（T）/6-311＋G^＊ levels of theory. The mechanisms corresponding to O-atom and N-atom transfer reactions have been revealed. It w...; 关键词：O-Atom transfer N-Atom transfer ABSTRACTION INSERTION

Theoretical study on the reaction of NbS^+(~3∑^-,~1Γ) with CO: 《Chinese Chemical Letters》2009年第6期755-758,共4页Shi Wen Yu TaoHong Li Xiao Mei Yang Li Qing Yin Li Feng Yao Xiao Guang Xie; supported by the National Natural Science Foundation of China(No.20563005);the Key Laboratory of Forest Resources Conservation and Use in the Southwest Mountains of China(Southwest Forestry University);the General Program of the Applied Basic Research of Science and Technology Department of Yunnan Province; Two possible reactions of NbS＋（3∑^-, 1Г） with CO in the gas phase have been studied by using B3LYP and CCSD（T） methods： the O/S exchange reaction （NbS^＋＋ CO → NbO^＋＋ CS） and the S-transfer reaction ...; 关键词：Niobium sulfide cation CO REACTION CCSD（T）

2D-QSARs of 1-Alkoxymethyl-5-alkyl-6-naphthylmethyl Uracils as HEPT Analogues with Anti-HIV-1 Activity被引量：1: 《Chinese Journal of Structural Chemistry》2008年第12期1519-1525,共7页殷丽琴杨晓梅余仕问姚立峰胡栋宝谢小光; supported by NNSFC (20563005); The two-dimensional Quantitative Structure-Activity Relationship （2D-QSAR） models have been developed to estimate and predict the inhibitory activities of a series of HEPT analogues against HIV-1 by using quantum ch...; 关键词：QSAR quantum chemical parameters stepwise multiple regression Cross-Validation methodology

QSAR Studies on 6-(1-Naphthylmethyl) Substituted S-DABO Derivatives as Novel Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors被引量：2: 《Chinese Journal of Structural Chemistry》2008年第10期1214-1222,共9页殷丽琴余仕问姚凌峰何严萍谢小光; NNSFC(20563005);partially supported by Center for Advanced Studies of Medicinal and Organic Chemistry of Yunnan University; The AM1 and B3LYP methods were employed to calculate the structural properties of 20 6-（1-naphthylmethyl） substituted S-DABO derivatives with β-carbonyl group on the C（2） side chain as novel potent non-nucleoside...; 关键词：S-DABO derivatives correlation analysis stepwise regression analysis QSAR LUMO

Theoretical study on the reaction of VS^+(~3∑^-,~1Γ)with CO: 《Chinese Chemical Letters》2008年第8期1008-1011,共4页Shi Wen Yu Li Qing Yin Li Feng Yao Ming Li Xiao Guang Xie; the National Natural Science Foundation of China(No.20563005);the High Performance Computer Center of Yunnan University.; Two possible reaction mechanisms of VS^＋（^3∑^-, 1^Г） with CO in the gas phase have been studied by using B3LYP/TZVP and CCSD（T）/6-311＋G （3df, 3pd） methods： the O/S exchange reaction （VS^＋＋CO→VO^＋＋CS）...; 关键词：Vanadium sulfide ion CO REACTION CCSD（T）

Elimination of HBr from CH_3Br by Cu^+ and Au^+:A DFT study: 《Chinese Chemical Letters》2008年第7期881-884,共4页Tao Hong Li Chuan Ming Wang Xiang Yi Liu Xiao Guang Xie; the National Natural Science Foundation of China (No.20563005);the Science Foundation of Southwest Forestry University (No.200612M).; The elimination of HBr from CH3Br by ground state of Cu＋ and Au＋ has been investigated by using DFT methods. A mechanism of one-step HBr elimination leading to CuCH2＋ was identified. For the formation of AuCH2＋, b...; 关键词：Copper and gold Alkyl halide HBr elimination

过渡金属硫化物阳离子(MS_n^+,M=Sc,Ti,n=1,2,3)的理论研究: 《曲靖师范学院学报》2008年第3期26-31,共6页余仕问姚立峰谢小光; 国家自然科学基金项目"激发态过渡金属硫化物与无机气态小分子反应机理的理论研究"(20563005); 用密度泛函理论研究了气相中过渡金属硫化物阳离子(MSn+,M=Sc,Ti,n=1,2,3).获得了各种离子的几何结构、电子结构、光谱性质及热力学数据,确定了其基态结构,并和已有实验数据作了对比.根据我们的理论计算,ScS+,TiS+的基态分别为1Σ+,2Δ...; 关键词：密度泛函理论过渡金属硫化物阳离子 B3LYP 电子结构

3~A’ and 3~A” Energy Surfaces for the VS^+ + CO_2 →VO^+ + COS Reaction: 《Chinese Journal of Structural Chemistry》2008年第1期93-99,共7页李明高树林张向飞许菊丽于仕问姚立峰殷丽琴谢小光; Supported by the National Natural Science Foundation of China (#20563005);partially supported by the Center for Advanced Studies of Medicinal; Organic Chemistry of Yunnan University and Yunnan University Innovational Group; The title reaction proceeds via a one- and two-step mechanism along the ^3A＂ and ^3A＇ surfaces, respectively. The ^3A＇ excited state surface has a lower barrier than the ^3A＂ ground state surface （11.6 and 16.0 k...; 关键词：reaction of VS^＋ with CO2 energy surface exited state B3LYP

国家自然科学基金(20563005)