Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF

	Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF
	Liu, Ying ; Liu, Wen-qing ; Li, Hai-yang ; Yang, Yong ; Cheng, Shuang
刊名	chinese journal of chemical physics
	2007-02-27
卷号	20 期号:1 页码:37-42
关键词	blue-shifted hydrogen bond atoms in molecules topological analysis natural bond orbital analysis electron density redistribution
英文摘要	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 moller-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 center dot center dot center dot f)is a five-membered cyclic hydrogen bonded structure and is more stable than the dimer h(h center dot center dot center dot o). the blue-shifted n-h center dot center dot center dot 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 center dot center dot center dot o) in the dimer h(h center dot center dot center dot 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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	charge-transfer molecules ; noble-gas matrices ; neutral rare-gas ; ab-initio ; dihydrogen bond ; argon compound ; solid matrices ; cuo molecule ; xe atoms ; complexes
收录类别	SCI
语种	英语
WOS记录号	WOS:000244804700007
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140486]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Key Lab Environm Opt & Technol, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Liu, Ying,Liu, Wen-qing,Li, Hai-yang,et al. Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF[J]. chinese journal of chemical physics,2007,20(1):37-42.
APA	Liu, Ying,Liu, Wen-qing,Li, Hai-yang,Yang, Yong,&Cheng, Shuang.(2007).Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF.chinese journal of chemical physics,20(1),37-42.
MLA	Liu, Ying,et al."Theoretical study of hydrogen bonding interaction of 1 : 1 dimer of HNO with HArF".chinese journal of chemical physics 20.1(2007):37-42.