Premium
Stability of Charge‐Transfer Complexes of CS 2 with PH 3 and its derivatives: Ab initio MRSDCI/CASSCF Study
Author(s) -
Zahradník Rudolf,
Jungwirth Pavel,
Urban Jiří,
Polášek Martin
Publication year - 1994
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19940770712
Subject(s) - chemistry , ab initio , charge (physics) , computational chemistry , ab initio quantum chemistry methods , organic chemistry , molecule , quantum mechanics , physics
Abstract While trialkylamines and dialkyl(phenyl)amines do not react with CS 2 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 CS 2 , CASSCF and MRSDCI calculations must be carried out.