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Theoretical Study of Hydrogen Bonding Interaction of 1:1 Dimer of HNO with HArF
Ying Liu* ,Wen-qing Liu ,Hai-yang Li ,Yong Yang ,Shuang Cheng
Author NameAffiliation
Ying Liu* Key Laboratory of Environmental Optics & Technology, Anhui Institute of Optics & Fine Mechanics,Chinese Academy of Sciences, Hefei 230031, China; Graduate School of Chinese Academy of Sciences, Beijing 100039, China; Dalian Institute of Chemical Physic 
Wen-qing Liu Key Laboratory of Environmental Optics & Technology, Anhui Institute of Optics & Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China 
Hai-yang Li Dalian Institute of Chemical Physics, Chinese Academy of Sciences,Dalian 116023, China 
Yong Yang Key Laboratory of Environmental Optics & Technology, Anhui Institute of Optics & Fine Mechanics,Chinese Academy of Sciences, Hefei 230031, China; Graduate School of Chinese Academy of Sciences, Beijing 100039, China; 
Shuang Cheng Key Laboratory of Environmental Optics & Technology, Anhui Institute of Optics & Fine Mechanics,Chinese Academy of Sciences, Hefei 230031, China; Graduate School of Chinese Academy of Sciences, Beijing 100039, China; 
Abstract:
The hydrogen bonding interaction of 1:1 dimer formed between HNO and HArF molecule has been completely investigated in the present study using Second-order M?ller-Plesset Perturbation (MP2) method in conjunction with 6-311+G**, 6-311++G** and 6-311++G(2d,2p) basis sets. The standard and CP-corrected calculations have been employed to determine the equilibrium structures, the vibrational frequencies and interaction energies. The interaction energies of the dimers were also calculated at G2MP2 level. Two stable structures are found as the minima. Dimer I(H···F)is a five-membered cyclic hydrogen bonded structure and is more stable than the Dimer II(H···O). The blue-shifted N-H···F hydrogen bond is confirmed with standard and CP-corrected calculations by the MP2 and DFT methods in conjunction with different basis sets. The results obtained at MP2 in conjunction with different basis sets show there is a red-shifted hydrogen bond (Ar-H···O) in the Dimer II(H···O). The topological and electronic properties, the origin of red- and blue-shifted hydrogen bonds were investigated at MP2/6-311++G(2d,2p) with CP corrected calculations. From the NBO analysis, the reasonable explanations for the red- and blue-shifted hydrogen bonds were proposed.
Key words:  Blue-shifted hydrogen bond, Atoms in molecules topological analysis, Natural bond orbital analysis, Electron density redistribution
FundProject:
HArF和HNO二聚体相互作用氢键的理论研究
刘颖;*,刘文清,李海洋,杨颙;,程爽;
摘要:
用二阶微扰理论结合6-311+G**、6-311++G**和6-311++G(2d,2p)基组对氢键相互作用二聚体HNO···HArF进行研究.在MP2/6-311+G**、MP2/6-311++G**和MP2/6-311++G(2d,2p)水平上,利用标准方法和均衡校正方法对二聚体进行了几何优化、振动频率和相互作用能的计算.对于相互作用能采用G2MP2方法计算.计算结果表明存在两种稳定的二聚体HNO···HArF结构,在这两种结构中,Dimer I(H···F)比Dimer II(H···O)更加稳定.通过振动频率的计算表明,在Dimer I(H···F)中存在N-H···F蓝移氢键,在DimerII(H···O)中存在Ar-H···O红移氢键,并对蓝移氢键加以确认.利用电子密度拓扑学分析和自然键轨道分析对于氢键红移和蓝移进行了合理解释.
关键词:  蓝移氢键,电子密度拓扑分析,自然键轨道分析,电子密度重排效应
DOI:10.1360/cjcp2007.20(1).37.6
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