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)

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.

Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)

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.