화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.115, No.46, 13619-13627, 2011
Valence-Bond Determination of Bond Lengths of Polycyclic Aromatic Hydrocarbons: Comparisons with Recent Experimental and Ab Initio Results
Pauling's valence-bond (VB) method for determining bond lengths is compared to ten recent literature experimental and theoretical results and is shown to give comparable results. His method only requires computation of the number of Kekule (K) and Dewar structures (DS) of conjugated hydrocarbons. Both K and DS are obtained from the last two coefficients of the matching polynomial which is also used to obtain topological resonance energy (TRE). A molecular fragmentation method is given for determining DS of essentially disconnected polycyclic aromatic hydrocarbons (PAHs). Both Kekulean alternant and nonalternant PAHs, including essentially disconnected and non-Kekulean systems, have bond lengths that are easily determined by this method.