Parameterized valence bond calculations for benzenoid hydrocarbons using clar structure |
| |
| Authors: | William C. Herndon Haruo Hosoya |
| |
| Affiliation: | Department of Chemistry, University of Texas at El Paso, El Paso, TX 79968-0509 Mexico;Department of Chemistry, Ochanomizu University Bunkyo-ku, Tokyo 112 Japan |
| |
| Abstract: | SCF (Dewar-de Llano) calculations are used to parameterize a valence bond theory with a basis of Clar structures. A precise correlation of calculated resonance energies is found (corr. coeff. 0.9998). Graphtheoretic algorithms for carrying out the calculations are illustrated. It is suggested that this theoretical approach would be useful in considering structure and reactivity problems in very large polycyclic benzenoid aromatic hydrocarbons. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
