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Conformational analysis of 4 h ‐1,3,2‐benzodioxaphosphorin 2‐sulfides with ab initio molecular orbital calculations
Author(s) -
Kurita Yasuyuki,
Takayama Chiyozo,
Sasaki Mitsuru
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130504
Subject(s) - intramolecular force , chemistry , substituent , ab initio , molecular orbital , computational chemistry , sulfur , molecular orbital theory , ab initio quantum chemistry methods , derivative (finance) , fragment molecular orbital , atom (system on chip) , charge (physics) , crystallography , stereochemistry , molecule , physics , organic chemistry , quantum mechanics , computer science , financial economics , economics , embedded system
Among some 2‐substituted 4 H ‐1,3,2‐benzodioxaphosphorin 2‐sulfides, the 2‐OMe derivative has the sulfur atom mainly in the quasiequatorial position. On the other hand, the conformation in which the sulfur is quasiaxial is favored in the 2‐NHMe and 2‐Et derivatives. We have done ab initio molecular orbital calculations for the model compounds, and such a substituent effect was reproduced. Moreover, the effect was discussed in terms of the intramolecular electrostatic interactions and the degree of charge distribution.