| C60与IIB族金属卟啉的超分子相互作用 |
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| 引用本文： | 孙涛,王一波.C60与IIB族金属卟啉的超分子相互作用[J].贵州科学,2009,27(2):24-27. |
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| 作者姓名： | 孙涛 王一波 |
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| 作者单位： | 贵州大学化学系贵州省高性能计算化学重点实验室,贵阳550025 |
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| 基金项目： | 国家自然科学基金项目（20463002）资助. |
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| 摘 要： | 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～-16．0kcal／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。
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| 关 键 词： | 富勒烯 卟啉 金属卟啉 相对论效应 |
Supramolecular Interactions between Fullerenes and Metalloporphyrins |
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| SUN Tao,WANG Yi-Bo.Supramolecular Interactions between Fullerenes and Metalloporphyrins[J].Guizhou Science,2009,27(2):24-27. |
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| Authors: | SUN Tao WANG Yi-Bo |
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| Institution: | (Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang 550025, China) |
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| Abstract: | 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. |
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| Keywords: | fullerene porphyrin metalloporphyrin relativistic effects |
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