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• W2002079508 abstract "Abstract The electronic and geometrical structures of 1,3-dipolar species are investigated by the semiempirical and ab-initio molecular orbital methods and energy gradient techniques. The diradical character (order parameter) is calculated to express quantitatively the symmetry and broken symmetry properties of their frontier orbitals. The clusterings of water to carbonyl oxide are investigated as an example for the stabilizations of unstable molecules by polar solvents. The present MO theoretical treatments indicate both nonradical and diradical behaviors of unstable 1,3-dipolar species such as carbonyl ylides, compatible with various experimental results reported by Huisgen and others." @default.
• W2002079508 created "2016-06-24" @default.
• W2002079508 creator A5026241741 @default.
• W2002079508 date "1983-08-01" @default.
• W2002079508 modified "2023-09-26" @default.
• W2002079508 title "Symmetry and broken symmetry in molecular orbital (MO) descriptions of unstable molecules. Generalized MO theoretical studies on 1,3-dipolar species" @default.
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• W2002079508 doi "https://doi.org/10.1016/0166-1280(83)85012-x" @default.
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