C_(60)与ⅡB族金属卟啉的超分子相互作用

Supramolecular Interactions between Fullerenes and Metalloporphyrins

富勒烯和卟啉或金属卟啉通过非键相互作用形成超分子复合物。应用PBE密度泛函方法,对C60与卟啉或金属(锌,镉,汞)卟啉复合物进行几何结构优化。计算出结合能△Eint在-12.0--16.0 kcal/mol之间,对相互作用能进行了能量分解,结果表明静电相互作用能占主导;并探讨了相对论效应对其相互作用的影响;分析了富勒烯和卟啉或金属卟啉之间的电荷转移问题。进一步对其相互作用的本质进行了解释。

Fullerenes and porphyrins or metalloporphyrins form supramolecular complexes by non - bonding interaction. The geometric structures of fullerenes and metalloporphyrins（ M = Zn, Cd, Hg） are optimized by the Perdew - Burke - Ernzerhof （PBE） density functional methods. The interaction energies of computation △Eint are in the range from - 12.0 to - 16.0 kcal/mol. It shows electrostatic interactions take a leading role in the total attractive interactions according to decomposition of the interaction energies △Eint. In addition to examining relativistic effects impact on the interaction of C60/MP, the problem of charge - transfer between C60 and porphyrin or metalloporphyrin is analyzed . The nature of their interactions is further explained.