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Orbital symmetry, orbital stability, and orbital pairing rules for organic reactions in the ground state
Author(s) -
Yamaguchi Kizashi
Publication year - 1982
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.560220303
Subject(s) - diradical , non bonding orbital , chemistry , ground state , molecular orbital , atomic orbital , ionic bonding , computational chemistry , excited state , wave function , chemical physics , atomic physics , physics , quantum mechanics , molecule , ion , electron , organic chemistry , singlet state
A generalization of the Hartree–Fock molecular orbital (MO) theory for treating diradical intermediates was explained pictorially by drawing molecular orbitals of diradical species such as ring‐opened trimethylene. The generalized MO theory applied to elucidate electronic mechanisms of concerted, ionic, radical, and ion‐radical reactions of organic reactants in the ground state. Generalized MO computations revealed the most essential characteristics of these reactions and mutal relationships between the worlds of Woodward–Hoffmann and Hughes–Ingold. Generalized MO studies supported our orbital symmetry, stability and pairing rules for concerted, ionic and radical reactions in the ground state, respectively. An extension of MO treatments to excited states reactions was briefly pointed out in relation to the density and spin correlation functions by the multireference CI wave functions.