期刊
MOLECULAR PHYSICS
卷 112, 期 8, 页码 1160-1166出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.837535
关键词
dispersion; halogen bond; SAPT; electrostatic potential; ab initio
Ab initio calculations are performed to analyse the existence of intermolecular halogen center dot center dot center dot pi interactions in NCX complexes with YC equivalent to CY, where X = Cl, Br and Y = H, CN, F, Cl, OH, NH2, and CH3. Molecular geometries and interaction energies of the complexes are investigated at the MP2/aug-cc-pVTZ level of theory. Our results indicate that the interaction energies for the NCX center dot center dot center dot YC equivalent to CY complexes lie in the range between -0.5 and -5.9 kcal/mol. The physical nature of the interactions is studied using symmetry-adapted perturbation theory (SAPT). The stability of the X center dot center dot center dot pi interactions is predicted to be attributable mainly to electrostatic and dispersion effects.
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