title: Valence-bond determination of bond lengths of polycyclic aromatic hydrocarbons: comparisons with recent experimental and ab initio results.
abstract: 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 Kekulé (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 Kekuléan alternant and nonalternant PAHs, including essentially disconnected and non-Kekuléan systems, have bond lengths that are easily determined by this method.
authors: Department of Chemistry, University of Missouri, Kansas City, Missouri 64110-2499, United States. diasj@umkc.edu
authors: Jerry Ray
authors: JR
authors: Dias
mesh_terms: D015394:Molecular Structure; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons