Title of article :
Vindicating the Pauling-bond-order concept
Author/Authors :
Sedlar، نويسنده , , Jelena and An?eli?، نويسنده , , Ivana and Gutman، نويسنده , , Ivan and Vuki?evi?، نويسنده , , Damir and Graovac، نويسنده , , Ante، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2006
Pages :
3
From page :
418
To page :
420
Abstract :
In the Pauling-bond-order concept, it is assumed that all Kekulé structures of a benzenoid molecule contribute equally to the π-electron contents of the carbon–carbon bonds. We modified the Pauling-bond-order: (a) by increasing the weight of a Kekulé structure proportional to the number of Fries-type hexagons and (b) by increasing the weights of the Kekulé structures that are compatible with Clar aromatic sextet formulas. Improvements in reproducing experimental carbon–carbon bond lengths are insignificant, implying that equal weighting of Kekulé structures is more justified than one could anticipate.
Journal title :
Chemical Physics Letters
Serial Year :
2006
Journal title :
Chemical Physics Letters
Record number :
1919827
Link To Document :
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