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Ab Initio calculations relevant to the mechanism of chemical carcinogenesis II: The nitrous acidium ion—a powerful nitrosating agent
Author(s) -
Reynolds C. A.,
Thomson C.
Publication year - 2009
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.560280726
Subject(s) - nitrous acid , chemistry , nitrous oxide , ab initio , protonation , computational chemistry , ion , molecule , chemical physics , inorganic chemistry , organic chemistry
In our attempts to determine the structure of the nitrous acidium ion we have calculated the structure of various isomers of protonated nitrous acid using an ab initio SCF (selfconsistent field) approach with an extended basis set. The most stable isomer is found to be ON(H 2 0) + ; however, hydration of NO + by three or more molecules of water results in the formation of H 3 O + and the regeneration of nitrous acid. The nitrous acidium ion is thus found to be a transient species.