Theoretical Investigations of the Nature of Interaction of ClF with HF, H2O, and NH3

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• 作者：Junyong Wu ; Jingchang Zhang ; Zhaoxu Wang ; Weiliang Cao
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：January 2007
• 年：2007
• 卷：3
• 期：1
• 页码：95 - 102
• 全文大小：109K
• 年卷期：v.3,no.1(January 2007)
• ISSN：1549-9626

文摘

The interactions of the first-row hydrides (HF, H₂O, and NH₃) with ClF have beeninvestigated by performing calculations at the second-order perturbation theory based on theMller-Plesset partition of the Hamiltonian with the aug-cc-pVTZ basis set. The geometriesand vibrational frequencies in the present study were obtained by carrying out explicitcounterpoise-corrected optimization. In order to understand that the Cl-X-type (X = F, O, andN) structure is more stable than the corresponding hydrogen-bonded structure in thesecomplexes, the electronic properties were also investigated. Furthermore, the symmetry-adaptedperturbation theory calculations were performed to gain more insight into the nature of thehydrogen-bond and Cl-X-type interactions. The analysis of the interaction energy componentsindicates that, in contrast to the hydrogen-bonded complexes, the inductive and dispersiveinteraction is the most important term in the Cl-X-type complexes, as we progress from HF toNH₃.