| Quantum chemical study on the abstraction reaction of alkylidenegermylene with oxirane and thiirane |
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| 作者单位： | GENG ZhiYuan（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ;YAO Kun（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ;WANG YongCheng（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ;FANG Ran（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ;ZHANG XingHui（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ;JIA BaoLi（Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China） ; |
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| 摘 要： | The mechanisms of theion reaction of alkylidenegermylene with oxirane and thiirane have been characterized detail in using density functional theory, as well as ab initio method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies were calculated by CCSD(T)/6-311G(d)//B3LYP/6-311G(d,p) method for the involved conformations. The results show that the reaction pathways for both reactions consist of two ways: (1) the reactants can yield bent products (P1; P4) by syn-isomers; (2) the reactants can also yield three-membered products (P2; P5) by anti-isomers, which then further react with oxirane and thiirane to form the ultimate products (P3-1, P3-2; P6). Furthermore, a comparison with alkylidenecarbene, oxirane, and thiirane was done.
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| 收稿时间： | 2006-01-13 |
| 修稿时间： | 2007-01-10 |
Quantum chemical study on the abstraction reaction of alkylidenegermylene with oxirane and thiirane |
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| Geng ZhiYuan,Yao Kun,Wang YongCheng,Fang Ran,Zhang XingHui,Jia BaoLi. Quantum chemical study on the abstraction reaction of alkylidenegermylene with oxirane and thiirane[J]. Science in China(Chemistry), 2007, 50(3): 335-344. DOI: 10.1007/s11426-007-0042-8 |
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| Authors: | Geng ZhiYuan Yao Kun Wang YongCheng Fang Ran Zhang XingHui Jia BaoLi |
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| Affiliation: | Gansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou 730070, China |
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| Abstract: | The mechanisms of theion reaction of alkylidenegermylene with oxirane and thiirane have been characterized detail in using density functional theory, as well as ab initio method, including geometry optimization and vibrational analysis for the involved stationary points on the potential energy surface. Energies were calculated by CCSD(T)/6-311G(d)//B3LYP/6-311G(d,p) method for the involved conformations. The results show that the reaction pathways for both reactions consist of two ways: (1) the reactants can yield bent products (P1; P4) by syn-isomers; (2) the reactants can also yield three-membered products (P2; P5) by anti-isomers, which then further react with oxirane and thiirane to form the ultimate products (P3-1, P3-2; P6). Furthermore, a comparison with alkylidenecarbene, oxirane, and thiirane was done. |
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| Keywords: | alkylidenegermylene ab initio density functional theory transition state |
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