| 甲亚胺系列气态分子结构及反应性质的ab initio研究 |
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| 引用本文： | 戴树珊,王美行,马忠新.甲亚胺系列气态分子结构及反应性质的ab initio研究[J].高等学校化学学报,1988,9(2):149. |
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| 作者姓名： | 戴树珊 王美行 马忠新 |
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| 作者单位： | 1. 云南大学化学系;
2. 云南民族学院化学系 |
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| 摘 要： | 本文采用SCFMOabinitio法,用能量梯度优化(STO-3G和3-21G)给出了甲亚胺系列气态分子及有关离子的几何构型,研究了该系列分子的气相酸度及有H2C=N-参与的系列反应的△E,计算结果与实验值符合较好。
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| 收稿时间： | 1986-08-27 |
An Ab Initio Study on the Structures and Properties of the Series of Methylenimine in Gas-Phase |
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| Dai Shushan,Ma Zhongxin,Wang Meixing.An Ab Initio Study on the Structures and Properties of the Series of Methylenimine in Gas-Phase[J].Chemical Research In Chinese Universities,1988,9(2):149. |
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| Authors: | Dai Shushan Ma Zhongxin Wang Meixing |
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| Institution: | 1. Department of Chemistry, Yunnan University, Kunming;
2. Department of Chemistry, Yunnan Institute of the Nationalities, Kunming |
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| Abstract: | The series of methylenimine (H2C=NR) in gas-phase was studies by the Hartree-Fock SCFab initio method. Based on the 3-21Gor STO-3Gbasis sets, we optimized the geometries of those molecules. Upon the optimized geometries, molecular energies, charge distribution and acidity were calculated on the bases of 3-21G. For certain related reaction, we approximate the enthalpy change (△H) by energy change (△E) of the RHF/3-21Gand CID/3-2lG。 the calculated results are found to be very close to the thermochemical data and experimental acidity. |
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