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Charge localization by molecular orbital calculations. II. Formamide, thioformamide and N ‐methylated analogues
Author(s) -
Baldwin Michael A.,
Welham Kevin J.
Publication year - 1988
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210230522
Subject(s) - formamides , formamide , chemistry , thiourea , molecular orbital , charge (physics) , ab initio , computational chemistry , ab initio quantum chemistry methods , electron , crystallography , molecule , organic chemistry , physics , quantum mechanics
Ab initio molecular orbital calculations have been used to determine the degree of charge localization associated with the formation of radical cations on electron impact of formamide, thioformamide and their N ‐methyl and N , N ‐dimethyl analogues. The charge favours the nitrogen of formamides and the sulphur of thioformamides, but the degree of localization is calculated to be lower than in the radical cations of urea and thiourea.