Theoretical conformational analysis of substituted nitroethenes in solution
作者： D. V. Chachkov , A. A. Gazizova , Ya. A. Vereshchagina , E. A. Ishmaeva , V. M. Berestovitskaya
DOI: 10.1134/S1070363208020163
关键词:
摘要: Theoretical conformational analysis of 1-nitro- and 1-bromo-1-nitro-2-(trichloromethyl)ethenes dissolved in methylene chloride benzene was carried out by the B3LYP/6-31G* method. The calculated structures these compounds were found to nicely fit experiment: Both gas phase solution, 1-nitro-(2-trichloromethyl)ethene is an E isomer, while its bromine-containing analog a Z isomer.
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