SOLVENT EFFECTS ON MOLECULAR GEOMETRIES AND ISOMERIZATION PROCESSES - A STUDY OF PUSH-PULL ETHYLENES IN SOLUTION

被引：81
|
作者：
PAPPALARDO, RR
MARCOS, ES
RUIZLOPEZ, MF
RINALDI, D
RIVAIL, JL
机构：
[1] UNIV SEVILLA, FAC QUIM, DEPT QUIM FIS, E-41012 SEVILLE, SPAIN
[2] UNIV NANCY 1, CHIM THEOR LAB, URA 510, F-54506 VANDOEUVRE LES NANCY, FRANCE
来源：
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 09期
关键词：
D O I：
10.1021/ja00062a043
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A detailed study of enamines substituted (H2NC(H)=C(H)R) by an electron acceptor group (R = NO2, CN, CHO) in solution has been performed by using the self-consistent reaction field (SCRF) approach. The solvent effects on the E-Z equilibrium as well as on the barriers to internal rotation are in agreement with the known experimental data. Consideration of the electronic wave function allows a detailed analysis of the solvent effects. The polarization of the solute under the influence of the solvent as well as the modifications of its geometry are far from being negligible. Preliminary attempts to estimate electron correlation effects have also been evaluated, and they appear less important than the former effects.
引用
收藏
页码：3722 / 3730
页数：9
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