Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules

doi:10.1063/1674-0068/29/cjcp1511235

	Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules
	Kong, Xiang-tao 1; Lei, Xin 1; Yuan, Qin-qin 1; Zhang, Bing-bing 1,2; Zhao, Zhi 1,3; Yang, Dong 1; Jiang, Shu-kang 1; Dai, Dong-xu 1; Jiang, Ling 1
刊名	CHINESE JOURNAL OF CHEMICAL PHYSICS
	2016-02-01
卷号	29 期号:1 页码:31-37
关键词	Acetylene Water Solvation Infrared Photodissociation Spectroscopy Quantum Chemical Calculation
ISSN号	1674-0068
DOI	10.1063/1674-0068/29/cjcp1511235
文献子类	Article
英文摘要	The effect of solvation on the conformation of acetylene has been studied by adding one water molecule at a time. Quantum chemical calculations of the H+(C2H2) (H2O)(n) (n=1-5) clusters indicate that the H2O molecules prefer to form the OH center dot center dot center dot pi interaction rather than the CH center dot center dot center dot O interaction. This solvation motif is different from that of neutral (C2H2)(H2O)Th (n=1-4) clusters, in which the H2O molecules prefer to form the CH center dot center dot center dot O and OH center dot center dot center dot C H bonds. For the H+(C2H2)(H2O)(n) cationic clusters, the first solvation shell consists of one ring structure with two OH center dot center dot center dot pi H-bonds and three water molecules, which is completed at n=4. Simulated infrared spectra reveal that vibrational frequencies of OH center dot center dot center dot H-bonded O H stretching afford a sensitive probe for exploring the solvation of acetylene by protonated water molecules. Infrared spectra of the H+(C2H2)(H2O)Th (n=1-5) clusters could be readily measured by the infrared photodissociation technique and thus provide useful information for the understanding of solvation processes.
WOS关键词	PI-H INTERACTION ; HYDROGEN-BONDS ; GAS-PHASE ; CH/PI-INTERACTION ; 1ST PRINCIPLES ; CLUSTERS ; BENZENE ; SPECTRUM ; ORIGIN ; ENERGY
WOS研究方向	Physics
语种	英语
出版者	CHINESE PHYSICAL SOC
WOS记录号	WOS:000373211400004
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/170656]
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
通讯作者	Jiang, Ling
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, Collaborat Innovat Ctr Chem Energy & Mat, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China 3.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China
推荐引用方式 GB/T 7714	Kong, Xiang-tao,Lei, Xin,Yuan, Qin-qin,et al. Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2016,29(1):31-37.
APA	Kong, Xiang-tao.,Lei, Xin.,Yuan, Qin-qin.,Zhang, Bing-bing.,Zhao, Zhi.,...&Jiang, Ling.(2016).Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules.CHINESE JOURNAL OF CHEMICAL PHYSICS,29(1),31-37.
MLA	Kong, Xiang-tao,et al."Structural and Infrared Spectroscopic Study on Solvation of Acetylene by Protonated Water Molecules".CHINESE JOURNAL OF CHEMICAL PHYSICS 29.1(2016):31-37.