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.

引用

页码：277 / 280

页数：4

共 24 条

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