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Valency. II. Applications to molecules with first-row atoms

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Abstract

A quantum chemical definition of valency proposed in Part I is used to calculate the valency of carbon, nitrogen, oxygen, lithium, beryllium and boron in a number of compounds with the SINDO1 method. It is demonstrated that consistency of the basis set is necessary for comparable results. The general features of valency and bonding in these molecules are discussed. The π-electron concept of free valence is generalised to sigma systems and atoms in molecules are classified as subvalent, normal or hypervalent. The relation between valency and natural hybrid occupancy is illustrated. The symmetry properties of natural hybrid orbitals are discussed by means of group theory. A preliminary attempt is made to relate covalency and covalent reactivity. Bond indices and the σ, π character of bonds are obtained by a suitable partitioning and projection of valency into bonding and antibonding contributions.

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Author notes

  1. M. S. Gopinathan

    Present address: Department of Chemistry, Indian Institute of Technology, 600 036, Madras, India

Authors and Affiliations

  1. Theoretische Chemie, Universität Hannover, Callinstraβe 3A, D-3000, Hannover, Germany

    M. S. Gopinathan & Karl Jug

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  1. M. S. Gopinathan
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  2. Karl Jug
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Alexander von Humboldt Fellow 1982–83.

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Gopinathan, M.S., Jug, K. Valency. II. Applications to molecules with first-row atoms. Theoret. Chim. Acta 63, 511–527 (1983). https://doi.org/10.1007/BF02394810

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