Theoretical conformational analysis of substituted nitroethenes in solution

被引：1
作者：
Chachkov, D. V. [1 ]
Gazizova, A. A. [2 ]
Vereshchagina, Ya. A. [2 ,3 ]
Ishmaeva, E. A. [3 ]
Berestovitskaya, V. M. [4 ]
机构：
[1] Russian Acad Sci, Kazan Res Ctr, Tatarstan, Russia
[2] Kazan State Technol Univ, Tatarstan, Russia
[3] Kazan VI Lenin State Univ, Kazan 420008, Russia
[4] Gertsen Russian State Pedag Univ, St Petersburg, Russia
来源：
RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2008年 / 78卷 / 02期
关键词：
General Chemistry; Benzene Solution; Vibration Spectrum; Calculated Structure; Ethoxycarbonyl;
D O I：
10.1134/S1070363208020163
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Theoretical conformational analysis of 1-nitro- and 1-bromo-1-nitro-2-(trichloromethyl)ethenes dissolved in methylene chloride and benzene was carried out by the B3LYP/6-31G* method. The calculated structures of these compounds were found to nicely fit experiment: Both in the gas phase and in solution, 1-nitro-(2-trichloromethyl)ethene is an E isomer, while its bromine-containing analog is a Z isomer.
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页码：277 / 280
页数：4
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