Weak interaction between CH3SO and HOCl: Hydrogen bond, chlorine bond and oxygen bond

Autor: Hong‐Yü Li, Tang Hui'an, XiaoNing Shi, Li Zhifeng, Yan-zhi Liu
Rok vydání: 2009
Předmět:
Zdroj: Chinese Science Bulletin. 54:3014-3022
ISSN: 1861-9541
1001-6538
DOI: 10.1007/s11434-009-0477-8
Popis: B3lyp/6–311++g** and mp2/6–311++g** calculations were used to analyze the interaction between CH3SO and HOCl. Nine (complex A: S1A–S9A) and five (complex B: S4B–S7B and S10B) minima were localized on the potential energy surface of CH3SO⋯HOCl complexes at b3lyp/6–311++g** and mp2/6–311++g** computational levels, respectively. The AIM and NBO theories were also applied to explain the nature of the complexes. Bonding energy of complexes A and B corrected with BSSE falls in the ranges of −0.4–−41.4 kJ·mol−1 and −6.9–−35.8 kJ·mol−1 at mp2/6–311++g** level, respectively. The results show that a novel oxygen bond complex (S6) exists in the system, besides hydrogen bond and chlorine bond. Especially, S6B−F, S6B−Br and S7B are blue shifted complexes compared with red shifted S6A, because the electron transfer occurs between LP1(S8) and σ*(O5-Cl7), resulting in the increase of O5-Cl7 and the decrease of vibrational frequency. The complex of S10B has characteristics of both red shift and blue shift.
Databáze: OpenAIRE
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