STABILITY OF CHARGE-TRANSFER COMPLEXES OF CS2 WITH PH3 AND ITS DERIVATIVES - AB-INITIO MRSDCI/CASSCF STUDY

被引：2
|
作者：
ZAHRADNIK, R
JUNGWIRTH, P
URBAN, J
POLASEK, M
机构：
[1] J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, 18223
来源：
HELVETICA CHIMICA ACTA | 1994年 / 77卷 / 07期
关键词：
D O I：
10.1002/hlca.19940770712
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
While trialkylamines and dialkyl(phenyl)amines do not react with CS2 in the sense of an addition reaction, the analogous phosphines react smoothly. Attempts to interpret the reaction course on the basis of semiempirical, HF, MP2, and MP4 calculations of energy changes failed completely. To understand why Me(3)P or Me(2)PhP react so vigorously (liquid phase, 300 K) with CS2, CASSCF and MRSDCI calculations must be carried out.
引用
收藏
页码：1810 / 1816
页数：7
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