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A SEMI-EMPIRICAL MO THEORY OF SIGMA ELECTRON SYSTEMS. I. GENERAL THEORY,
PENNSYLVANIA UNIV PHILADELPHIA
A semi-empirical Molecular Orbital MO theory is proposed for complex saturated molecules. In a firstorder treatment, each MO is represented as a localized function that contains only the Atomic Orbital connected with one bond or atom. This enables us to define a set of bonding, anti-bonding and lone-pair orbitals. The molecular wave function is obtained as an anti-symmetrized product of the bonding and lone-pair orbitals. In this approximate theory the definitions of the electronegativity scale and of the inductive effect are discussed the electronegativity scales proposed by Moffitt and Mulliken are obtained as special cases. In a subsequent, more accurate second-order theory each MO is represented as a linear combination of all bonding, anti-bonding and lone-pair orbitals this treatment is made by means of the perturbation theory. A semi-empirical approach is developed by taking the interactions between different bonds as empirical parameters. Author
Pub. in Chemical Society of Japan. Bulletin v37 n11 p1547-83 1964 (Copies available only to DDC users).
DA AROD31 124G172