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      Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules.

      Journal of Molecular Modeling
      Alkenes, chemistry, Butadienes, Carboxylic Acids, Mathematical Computing, Models, Chemical, Retinaldehyde

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          Abstract

          Natural orbitals for chemical valence (NOCV) were used to describe bonding in conjugated pi-electron molecules. The 'single' C-C bond in trans-1,3-butadiene, 1,3-butadiene-1,1,4,4-tetra-carboxilic acid, 1,3,5,7-octatetraene, and 11-cis-retinal was characterized. In the NOCV framework, the formation of the sigma-bond appears as the sum of two complementary charge transfer processes from each vinyl fragment to the bond region, and partially to the other fragment. The formation of the pi-component of the bond is described by two pairs of NOCV representing the transfer of charge density from the neighboring 'double' C-C bonds. The NOCV eigenvalues and the related fragment-fragment bond multiplicities were used as quantitative measures of the sigma- and pi- contributions. The sigma-component of the 'single' C-C bonds appears to be practically constant in the systems analyzed, whereas the pi-contributions increase from butadiene (ca. 7.5%) to retinal (ca. 14%).

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          Author and article information

          Journal
          18278526
          10.1007/s00894-008-0276-1

          Chemistry
          Alkenes,chemistry,Butadienes,Carboxylic Acids,Mathematical Computing,Models, Chemical,Retinaldehyde

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