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Charge Density Studies of Thiathiophthene. 4 Theoretical Studies on 2,5‐Dimethyl Thiathiophthene and 2,4‐Diphenyl Thlathiophthene with Density Functional Method
Author(s) -
Hwang Tsong Song,
Chong Delano P.,
Wang Yu
Publication year - 1994
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199400095
Subject(s) - chemistry , ab initio , charge density , multipole expansion , computational chemistry , density functional theory , ab initio quantum chemistry methods , ionization energy , atomic physics , molecular physics , ionization , ion , molecule , quantum mechanics , organic chemistry , physics
The distribution of deformation density of 2,5‐dimethyl thiathiophthene and 2,4‐diphenyl thiathiophthene are calculated via density functional method. The results are in good agreement with the corresponding experimental and theoretical distributions from an ab initio method. The ionization potentials obtained in this calculation on 2,5‐dimethyl thiathiophthene are in good agreement with those obtained experimentally from photoelectron spectroscopy, it is in better agreement than those VIPs based on ab initio calculations. Net atomic charges are compared with the experimental multipole refinement and with those calculated with ab initio and DFT methods for various atomic partitions.