Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation

作     者：Jun-ying Weng Ting-ting Zhou Ying-hui Zhang 

作者机构：Chemistry Department Nankai University Tianjin 300071 China 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2014年第27卷第3期

页      面：285-290页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：supported by Ministry of Education Innovation Team of China 

主　　题：Boron-doped fullerene Zinc porphine Supramolecular complex DFT calculation 

摘      要：Theoretical study on the supramolecular complexes formed between boron-doped het- erofullerene （C59B） and zinc porphine （ZnF）, namely C59B-ZnP and its anion species C59B-ZnP, was performed by density functional theory calculation at wB97XD/6-31G（d） level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudobonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B-ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.