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Enumeration and generation of three-center valence structures
Journal article   Peer reviewed

Enumeration and generation of three-center valence structures

Steven Leibowitz, Irving R Epstein and Daniel J Kleitman
Journal of the American Chemical Society, Vol.96(9), pp.2704-2708
05/01/1974
DOI: https://doi.org/10.1021/ja00816a007

Abstract

Molecular Valence Algorithms Computer Simulation or Modeling Molecular Chemistry
The problem of enumerating and generating valence structures for molecules containing both two-center and three-center bonds is discussed. Two formal solutions in terms of an integer programming problem and a polynomial representation are suggested. A construction algorithm and a chemically suggestive variant of it are developed and discussed.

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