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Quantum molecular study of sulfur mustard
Author(s) -
Broch H.,
Viani R.,
Vasilescu D.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560430405
Subject(s) - carbonium ion , sulfonium , sulfur , chemistry , ab initio , sulfur mustard , computational chemistry , molecule , alkylation , ethylene , ion , nitrogen , quantum chemical , chemical physics , organic chemistry , salt (chemistry) , toxicity , catalysis
Abstract The sulfur mustard, HD, a chemical warfare agent, has been studied by ab initio quantum molecular computations ( HF /6‐31 G * and 6‐31 G ) on its various forms (neutral, ethylene sulfonium, and free carbonium ions). The geometries of these molecules have been completely optimized and the minimal energy conformations determined with their associated charge distributions. We discuss these results on electrostatic properties with respect to the mechanism of DNA alkylation by HD and compare them with our previous study of the nitrogen mustard mechlorethamine.