A priori prediction of substituent and solvent effects in the basicity of nitriles

被引：26
|
作者：
Colominas, C
Orozco, M
Luque, FJ
Borrell, JI
Teixidó, J
机构：
[1] Univ Ramon Llull, Inst Quim Sarria, Dept Quim Organ, Barcelona 08017, Spain
[2] Univ Barcelona, Fac Quim, Dept Bioquim, E-08028 Barcelona, Spain
[3] Univ Barcelona, Fac Farm, Dept Farm, Unitat Fisicoquim, E-08028 Barcelona, Spain
来源：
JOURNAL OF ORGANIC CHEMISTRY | 1998年 / 63卷 / 15期
关键词：
D O I：
10.1021/jo972354n
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
The relative basicity of a series of nitriles in the gas phase, chloroform, and aqueous solution is studied using ab initio and state of the art SCRF methods. Theoretical results reproduce well the available experimental data for a large series of nitrile derivatives. The origin of basicity differences in solution within the series is analyzed. The impact of the results in the understanding of nitrile chemistry is discussed.
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页码：4947 / 4953
页数：7
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