Abstract
The tensor character of the first-order density matrix leads to the definition of an MO multicenter bond index for closed-shell systems. It is here applied to three-center bonds. Satisfactory results are obtained for compounds involving “secondary” bonds, strong and normal hydrogen bonds; the index for the peptide bond is found to be similar to that of strong hydrogen bonds.
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On leave of absence from Inst. de Física, UFBA, 40000 Salvador, BA, Brasil.
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Giambiagi, M., de Giambiagi, M.S. & Mundim, K.C. Definition of a multicenter bond index. Struct Chem 1, 423–427 (1990). https://doi.org/10.1007/BF00671228
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DOI: https://doi.org/10.1007/BF00671228