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Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)
Jun-ying Weng,Ting-ting Zhou,Ying-hui Zhang*
Author NameAffiliationE-mail
Jun-ying Weng Chemistry Department, Nankai University, Tianjin 300071, China  
Ting-ting Zhou Chemistry Department, Nankai University, Tianjin 300071, China  
Ying-hui Zhang* Chemistry Department, Nankai University, Tianjin 300071, China zhangyhi@nankai.edu.cn 
Abstract:
Theoretical study on the supramolecular complexes formed between boron-doped het-erofullerene (C59B) and zinc porphine (ZnP), 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, pseudo-bonding 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.
Key words:  Boron-doped fullerene, Zinc porphine, Supramolecular complex, DFT calcu-lation
FundProject:
密度泛函理论研究硼掺杂富勒烯和锌卟吩间的准化学键相互作用 (cited: 1)
翁俊迎,周婷婷,章应辉*
摘要:
利用密度泛函(wB97XD/6-31G(d))对硼掺杂富勒烯C59B和锌卟吩形成的超分子复合物C59B-ZnP及其阴离子C59B^--ZnP进行了研究. 结果表明硼掺杂富勒烯与锌卟吩间有强烈的相互作用,在C59B-ZnP复合物中,富勒烯上的B原子与锌卟吩的N原子间形成准化学键相互作用. 与硼掺杂富勒烯的相互作用导致锌卟吩的电子吸收发生显著红移.
关键词:  硼掺杂富勒烯,锌卟吩,超分子复合物,密度泛函计算
DOI:10.1063/1674-0068/27/03/285-290
分类号: