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An investigation of the relative stabilities of the isomers of CF 2 N 2 : Comparison of ab initio and MNDO calculations
Author(s) -
Glidewell Christopher,
Higgins Derek,
Thomson Colin
Publication year - 1987
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.540080814
Subject(s) - mndo , ab initio , chemistry , computational chemistry , ab initio quantum chemistry methods , molecule , potential energy surface , organic chemistry
Ab initio SCF calculations at the HF/3‐21G level and semi‐empirical MNDO calculations have been used to locate the stationary points on the CF 2 N 2 energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 kJ higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.