Quantum-Chemical Study of Electronic and Steric Structure of Vinyltetrazoles: I. 2-Substituted 5-Vinyltetrazoles

被引：0
作者：
O. A. Ivashkevich
Vad. E. Matulis
Vit. E. Matulis
P. N. Gaponik
机构：
[1] Belarussian State University,Research Institute of Physicochemical Problems
来源：
Russian Journal of General Chemistry | 2004年 / 74卷
关键词：
Experimental Data; Carbon Atom; Vinyl; Calculation Result; Internal Rotation;
D O I：
暂无
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学科分类号：
摘要：
The total Mulliken charges on the carbon atoms of the vinyl group, populations of S-trans-(N1)conformers, and internal rotation energies were calculated ab initio (HF/6-31G**, MP2/6-31G**, and MP2/6-31G**//AM1) for a series of 2R-5-vinyltetrazoles (R = CH3, C2H5, i-C3H7, t-C4H9, C6H5). The calculation results were compared to the available experimental data.
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页码：134 / 140
页数：6
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