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An ab initio study of the unimolecular decomposition mechanism of formamidine. 4‐31G Characterization of potential energy hypersurface
Author(s) -
Andrés Juan,
Krechl Jiría,
Carda Miguel,
Silla Estanislao
Publication year - 1991
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.560400111
Subject(s) - chemistry , ab initio , computational chemistry , decomposition , basis set , electronic correlation , hypersurface , atomic orbital , ab initio quantum chemistry methods , molecular orbital , potential energy , molecule , atomic physics , density functional theory , quantum mechanics , physics , mathematics , electron , organic chemistry , mathematical analysis
Ab initio MO calculations have been carried out for the unimolecular decomposition of formamidine. The Hartree–Fock method in LCAO approximation with the 4‐31G basis set was used. The 4‐31G potential hypersurface has been further studied. The stationary points ( R , TS , and P ) were localized. A reaction analysis by correlation of bond‐order indices and localized molecular orbitals demonstrated that the decomposition is an asynchronous process. The TS can be described as four‐membered ring.