密度泛函理论研究-卟吩二聚体几何结构与结合能  

Density Functional Theory Study on the Structures and Binding Energies of Porphin Dimer

作　　者：石磊[1] 王一波[1] 

机构地区：[1]贵州省高性能计算化学重点实验室,贵州大学化学系,贵阳550025

出　　处：《贵州科学》2012年第5期19-22,共4页Guizhou Science

基　　金：国家自然科学基金项目(20463002)资助

摘　　要：用密度泛函理论ωB97XD/cc-pVDZ,对卟吩可能存在的二聚体进行了几何优化,得到4种该二聚体的稳定构型D、E、F和G(其中G为晶体X衍射实验构型),计算出其结合能ΔE分别为-24.36、-24.87、24.50和-23.31kcal/mol。Geometry optimization was performed by the porphin dimer at the density functional theory ωB97XD/ cc-pVDZ level and found that D, E, F and G（ G is experimental crystal configuration）complexes were more stable. The binding energies were -24.36, -24.87, 24.50 and -23.31 kcal/mol respectively.

关 键 词：卟吩 分子间相互作用 Π-Π相互作用 

分 类 号：O611[理学—无机化学]