| Ab Initio Study of the Dehydrogcnation of Methylenimine |
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| 引用本文： | Chen Bin,Zhao Chengda and Fu Qiang (Department of Chemistry,Northeast Normal University,Changchun). Ab Initio Study of the Dehydrogcnation of Methylenimine[J]. 高等学校化学研究, 1990, 0(2) |
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| 作者姓名： | Chen Bin Zhao Chengda and Fu Qiang (Department of Chemistry Northeast Normal University Changchun) |
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| 作者单位： | Department of Chemistry，Northeast Normal University，Changchun |
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| 摘 要： | The ab initio calculations were performed by the intrinsic reaction coordinated(IRC) method for the reaction paths of the dehydrogenations of methylenimine. We determined the geometries and energies of the transition states and obtained the activation energies, activation entropies and the statistical A factors on the RHF/4 -31G singlet potential energy surface. The mode selective study reveals the intrinsic reaction coordi-nates(URC) of 1 ,1 and 1 ,2 dehydrogenations of methylenimine to be related with the H2C= group symmetrical stretch mode and the =NH group stretch mode, respectively. The vibration coupling between the normal coordinates occurs in either of these two reaction paths.
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Ab Initio Study of the Dehydrogcnation of Methylenimine |
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| Chen Bin,Zhao Chengda and Fu Qiang. Ab Initio Study of the Dehydrogcnation of Methylenimine[J]. Chemical Research in Chinese University, 1990, 0(2) |
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| Authors: | Chen Bin Zhao Chengda Fu Qiang |
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| Abstract: | The ab initio calculations were performed by the intrinsic reaction coordinated(IRC) method for the reaction paths of the dehydrogenations of methylenimine. We determined the geometries and energies of the transition states and obtained the activation energies, activation entropies and the statistical A factors on the RHF/4 -31G singlet potential energy surface. The mode selective study reveals the intrinsic reaction coordi-nates(URC) of 1 ,1 and 1 ,2 dehydrogenations of methylenimine to be related with the H2C= group symmetrical stretch mode and the =NH group stretch mode, respectively. The vibration coupling between the normal coordinates occurs in either of these two reaction paths. |
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| Keywords: | Ab initio IRC Mode-selective Methvlcnimine |
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