Vindicating the Pauling-bond-order concept (CROSBI ID 127106)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Sedlar, Jelena ; Anđelić, Ivana ; Gutman, Ivan ; Vukičević, Damir ; Graovac, Ante
engleski
Vindicating the Pauling-bond-order concept
In the Pauling-bond-order concept, it is assumed that all Kekule structures of a benzenoid molecule contribute equally to the pi-electron contents of the carbon-carbon bonds. We modified the Pauling-bond-order: (a) by increasing the weight of a Kekule structure proportional to the number of Fries-type hexagons and (b) by increasing the weights of the Kekule structures that are compatible with Clar aromatic sextet formulas. Improvements in reproducing experimental carbon-carbon bond lengths are insignificant, implying that equal weighting of Kekule structures is more justified than one could anticipate.
Pauling bond order ; Kekule and algebraic structures
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
427 (4-6)
2006.
418-420
objavljeno
0009-2614
1873-4448
10.1016/j.cplett.2006.06.026