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Molecular Orbital Studies of the Protonation of Diazomethane
Author(s) -
Niemeyer Hermann M.
Publication year - 1976
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19760590417
Subject(s) - diazomethane , chemistry , protonation , cndo/2 , molecular orbital , computational chemistry , mindo , ab initio , extrapolation , organic chemistry , molecule , ion , mathematical analysis , mathematics
CNDO/Z, MINDO/3 and ab initio molecular orbital calculations indicate that C‐protonated diazomethane is more stable than N(end)‐protonated diazomethane. Extrapolation of these results to solution chemistry as well as the kinetic references of protonation of diazomethane are discussed.