谢小光
1) 过渡金属小分子化合物的电子结构和光谱性质的理论研究;2) 过渡金属及过渡金属化合物与小分子反应动力学的理论研究;3) 生物和药物分子“结构-活性”构效关系的理论研究
个性化签名
- 姓名:谢小光
- 目前身份:
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学术头衔:
博士生导师
- 职称:-
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学科领域:
物理化学
- 研究兴趣:1) 过渡金属小分子化合物的电子结构和光谱性质的理论研究;2) 过渡金属及过渡金属化合物与小分子反应动力学的理论研究;3) 生物和药物分子“结构-活性”构效关系的理论研究
谢小光,1994年云南大学化学系硕士毕业。1999年吉林大学理化所博士毕业,师从戴树珊教授,专业量子化学。现在云南大学化学系工作,主要从事本科《物理化学》、《结构化学》和研究生基础课等教学工作和应用量子化学的科研工作。目前主要从事的科研工作领域:1) 过渡金属小分子化合物的电子结构和光谱性质的理论研究;2) 过渡金属及过渡金属化合物与小分子反应动力学的理论研究;3) 生物和药物分子“结构-活性”构效关系的理论研究。
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谢小光, Xiao-Guang Xie a, *, Song Ye a, Yong-Ming Zhou a, Huai Cao b, Nan-Hua Shi a
Journal of Molecular Structure (Theochem) 618(2002)127-132,-0001,():
-1年11月30日
The reaction mechanisms of the ground state 1Σ+ of YS+ with oxygen-transfer reagent: YS+ +COS→YO+ +CS2 in the gas phase has been studied by ab initio methods. It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition state are both negatively valued by -7.6 kcal/mol at MP4 (SDTQ)/6-31+G*//MP2/6-31+G* level plus ZPE relative to the reactants. The collision rate coefficient of the reactants should be the main factor limiting the reaction rate. The similarities and differences between YS+ and ScS+ for this type reaction were also discussed.
Ab initio, Cationic yttrium sulfide, Oxygen-transfer reagent: COS, Reaction mechanism
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谢小光, Xiao-Guang Xie *
Chemical Physics 299(2004)33-38,-0001,():
-1年11月30日
The reaction mechanisms of the 1Σ+ ground state of YS+ with oxygen-transfer reagent: YS+ +CO2→YO+ +COS in the gas phase has been studied by using density functional theory (DFT). It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition state are -8.3 and 2.1 kcal/mol, respectively, at B3LYP/6-31+G* level plus ZPE relative to the reactants. The second reaction step via transition state TS2 should be the rate-determining reaction step. The similarities and differences between YS+ and ScS+ for this type reaction were also discussed.
Ab initio, Cationic yttrium sulfide, Oxygen-transfer reagent: CO2, Reaction mechanism
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谢小光, Xiao-Guang Xie a, b, *, Song Ye a, Yong-Ming Zhou a, Huai Cao b, Nan-Hua Shi a
Journal of Molecular Structure (Theochem) 624(2003)17-22,-0001,():
-1年11月30日
The reaction mechanism of the ground state 2∆ of TiS+ with oxygen-transfer reagent: TiS+ +H2O→TiO+ +H2S in the gas phase has been proposed and investigated by ab initio methods with 6-31G** basis set for non-metal atoms and the effective core potentials of Lanl2dz for Ti. The reaction is proceeding via two steps with seven stationary points (reactants, three intermediate complexes: (a), (b) and (c) two transition states: TS1 and TS2, and products) on the reaction potential surface which involved two 1, 3-hydrogen shift reactions from oxygen atom to sulfur atom via a four-center transition state. The activation barriers of the two transition states are -54.0 and -65.1 kcal/mol, respectively, at MP4 (SDTQ)/6-31G**//MP2/6-31G** level plus zero-point energy relative to the reactants, which indicates that cationic titanium sulfide is favorable to this type of reaction and the collision rate of the reactants forming the complex (a) should be the main factor that determines the reaction rate.
Ab initio, Cationic titanium sulfide, Oxygen-transfer reagent, Reaction mechanism
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谢小光, Xiao-Guang Xie a, b, *, Song Ye a, Shi-Xi Liu b, Huai Cao b, Nan-Hua Shi a
Jourmal of Molecular Structure (Theochem) 579(2002)85-90,-0001,():
-1年11月30日
The reaction mechanism of the ground state 1Σ+ of ScS+ with oxygen-transfer reagent: ScS+ +H2O→+ScO+ +H2S in the gas phase has been proposed and investigated by ab initio methods with 6-31G** basis set for non-metal atoms and the ECPs of Lan 12dz for Sc. The reaction is proceeding via two steps with seven stationary points (reactants, three intermediate complexes: (Ⅰ), (Ⅱ) and (Ⅲ), two transition states: TS1 and TS2, and products) on the reaction suface which involved two 1, 3-hydrogen-shift reactions from oxygen atom to sulfur atom via a four-center transition state, respectively. The activation energies of the two steps are 25.3 and 30.2 kcal mol-1, respectively, at MP4 (SDTQ)/6-31G**//MP2/6-31G** level plus zero-point energy, which indicates that the second reaction step is the rate-determining step and the theoretical rate constants based on the transition state theory (TST) with Wigner and Eckart tunneling correction are 2.45 and 42.02 (in 10-10 s-1), respectively, for the forward reaction and 0.003 and 0.048 (in 10-10 s-1) for the reverse reaction.
Ab initio, Cationic scandium sulfide, Oxygen-transfer reagent, Reaction mechanism, Rate constants, Transition State theory
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谢小光, Xiao-Guang Xie a, *, Nan-Hua Shi a, Song Ye a, Huai Cao b
Chemical Physics Letters 368(2003)195-201,-0001,():
-1年11月30日
The reaction mechanisms of the 1Σ+ ground state of ScS+ with oxygen-transfer reagent: ScS+ +COS→ScO+ +CS2 in the gas phase has been studied by using ab initio methods. It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) located between them on the reaction potential surface. The first reaction step proceeding via TS1 is rate limiting and the activation barriers are 31.5 and 6.4 kcal/mol at MP4 (SDTQ)/6-31+G*//MP2/6-31+G* level plus ZPE, relative to the intermediate complex (a) and the reactants, respectively.
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谢小光, Xiao-Guang Xie a, *, Abraham F. Jalbout b, Huai Cao c
Chemical Physics Letters 386(2004)111-117,-0001,():
-1年11月30日
The reaction mechanisms of the title reaction have been studied by using density functional theory (DFT) and Møller–Plesset perturbation theory (MP2). It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition states are both negatively valued by -8.6 and -2.6 kcal/mol, respectively, at B3LYP/6-311+G level. Another reaction channel: ScS+ +CO2→ScOS+ +CO was also investigated and its activation barrier is much higher (50.2 kcal/mol) which is in line with the experimental observation.
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谢小光, Xiao-Guang Xie a, b, *, Zhen Wang a, Song Ye a, Yong-Ming hou a, Huai Cao b, Nan-Hua Shi a
Chemical Physics Letters 354(2002)134-139,-0001,():
-1年11月30日
The reaction mechanism of the ground state 1Σ+ of LaS+ with oxygen-transfer reagent: LaS+ +H2O→LaO+ +H2S in the gas phase has been proposed and investigated by ab initio methods. The reaction is proceeding via two 1,3-hydrogen-shift reactions from oxygen atom to sulfur atom (via TS1 and TS2). The activation energies of two steps are 20.8 and 29.5 kcal/mol, respectively, at MP4 (SDTQ)/6-31G**//MP2/6-31G** level plus zero-point energy relative to their corresponding intermediate reactants. But TS1 locates higher in energy that TS2 by only 1.8 kcal/mol on the reaction path. The periodic trends of Sc, Y and La for this type of reaction were also discussed.
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谢小光, Xiao-Guang Xie a, *, Nan-Hua Shi a, Song Ye a, Huai Cao b
Journal of Molecular Structure (Theochem) 623(2003)297-302,-0001,():
-1年11月30日
The reaction mechanisms of the 1Σ+ ground state of LaS+ with oxygen-transfer reagent: LaS+ +COS→LaO+ +CS2 in the gas phase has been studied by ab initio methods. It is found that the reaction proceeds via two four-center transition states (TS1 and TS2) with a cyclic complex (b) locating between them on the reaction potential surface. The activation barriers of the two transition state are 3.4 kcal/mol at MP4 (SDTQ)/6-31+ G*//MP2/6-31+ G* level plus ZPE relative to the reactants. The similarities and differences among ScS+, YS+ and LaS+ for this type reaction were also discussed.
Ab initio, Cationic lanthanum sulfide, Oxygen-transfer reagent:COS, Reaction mechanism
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【期刊论文】Ab initio study of unimolecular pyrolysis mechanisms of dithioformic acid
谢小光, Xiaoguang Xie a, Yuanqi Tao b, Huai Cao a, Wengui Duang c
Chemical Physics 213(1996)133-137,-0001,():
-1年11月30日
The mechanisms of the two possible unimolecular competing reactions occurring during the pyrolysis of dithioformic acid have been proposed and investigated by ab initio calculations with a variety of basis sets. The effects of valence electron correlation were included by M
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【期刊论文】Ab initio study of the unimolecular pyrolysis mechanisms of monothioformic acid
谢小光, Xiaoguang Xie a, *, Yunqi Tao b, Huai Cao a, Jianhua Huang b
Journal of Molecular Structure (Theochem) 422(1998)237-243,-0001,():
-1年11月30日
The mechanisms of the possible unimolecular reactions occurring during the pyrolysis of the four tautomers (two conformers of thiol-and two conformers of thiono-) of monothioformic acid have been proposed and investigated by ab initio methods with STO-3G and 6-31G** basis sets. The effects of valence electron correlation were included by M
Ab initio, Monothioformic acid, Pyrolysis mechanism
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