• 作者： 陳成
• 作者服務機構： Contribution from the Department of Chemistry, Chung-Cheng Institute of Technology, Ta-Shi, Taiwan, China
• 中文摘要： Zero differential overlap (ZDO) approximation1,2) and the consideration of long range (mata and para bonds etc) bonding are applied in this semiempirical LCAOSCF MO method. Effective Huckel type formulation and diagonalization procedure of symmetry adapted analysis simplify the computational procedure as well as give a clear and intuitive localized bonding behavior of the carbocyclic molecules. The long range repulsive bonds are defined and discussed between aromatic and nonaromatic cases. Such bonds are closely correlated to the rigidity and distortion of ring systems. Benzene is the most stable species among the 6π electron systems, and there will be some new explanation of Dewar resonance structures due to the consideration of long range para repulsive bonds in this work.
• 英文摘要： --
• 中文關鍵字： --
• 英文關鍵字： --