期刊
CHEMICAL PHYSICS LETTERS
卷 733, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.cplett.2019.136670
关键词
-
资金
- SERB, DST [ECR/2015/000274]
Interaction energy, enthalpy and Gibbs free energy for (HF)(n)@C-60, n = 1-4 were calculated using the density functional theoretic method (DFT(MN15)/aug-cc-pVTZ//aug-cc-pVDZ). The interaction energy was found to be - 14.9 kcal/mol for HF@C-60 and - 5.1 kcal/mol for (HF)(2)@C-60. The HF dimer has the two HF molecules forming an L-shaped structure with an extremely short hydrogen bond. While the trimer retains its hydrogen bonded triangular shape inside the cage, the tetramer has the fluorine atoms arranged in a pyramidal shape. There is an elongation of the HF bond length and a significant red shift in the H-F vibrational frequency in all cases.
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