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富勒烯 C70 与四面体（C4H4）笼内复合物的密度泛函研究：C4H4@C70。

Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70.

机构信息

College of Life Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China.

出版信息

J Mol Model. 2012 Jul;18(7):3213-7. doi: 10.1007/s00894-011-1343-6. Epub 2012 Jan 14.

DOI:10.1007/s00894-011-1343-6
PMID:22246288
Abstract

B3LYP/6-31G(d) hybrid HF/DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of a C(70) cage with tetrahedrane (C(4)H(4)). It was demonstrated that the formation of the complex is endothermic, with a destabilization energy of 72.56 kcal mol(-1). C(4)H(4) is seated in the center of the C(70) cage and exists in molecular form inside the fullerene. C(4)H(4) endohedral doping slightly perturbs the molecular orbitals of C(70). The calculated HOMO-LUMO gaps, the electron affinity (EA), and the ionization potential (IP) indicate that C(4)H(4)@C(70) is more chemically reactive than C(70). The IR active modes and harmonic vibrational frequencies of C(4)H(4)@ C(70) are also discussed.

摘要

采用 B3LYP/6-31G(d)杂化 HF/DFT 计算方法，对富勒烯笼 C(70)与四面体（C(4)H(4)）的笼内络合物的结构和电子性质进行了研究。结果表明，形成该络合物是吸热的，其不稳定能为 72.56 kcal mol(-1)。C(4)H(4)位于 C(70)笼的中心，以分子形式存在于富勒烯内部。C(4)H(4)的笼内掺杂略微扰乱了 C(70)的分子轨道。计算所得的 HOMO-LUMO 能隙、电子亲合能 (EA)和电离势 (IP)表明，C(4)H(4)@C(70)比 C(70)具有更高的化学反应活性。还讨论了 C(4)H(4)@C(70)的 IR 活性模式和谐振振动频率。

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本文引用的文献

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