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题名: Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n <= 6, m <= 14) in 5(12)6(2) and 5(12)6(4) Water Cavities by Density Functional Theory Calculations
作者: Cao Xiao-Xiao1;  Su Yan1;  Zhao Ji-Jun1;  Liu Chang-Ling2, 3;  Zhou Pan-Wang4
关键词: Density functional theory calculation ;  Hydrate ;  Alkane ;  Stability ;  Raman spectrum
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2014-08-01
DOI: 10.3866/PKU.WHXB201405292
卷: 30, 期:8, 页:1437-1446
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: The gas composition in natural gas hydrate deposits is complex, and therefore the use of spectroscopic analysis to elucidate the chemical composition is of great significance. Using density functional theory (DFT) calculations at the B97-D/6-311++G(2d, 2p) level, we systematically explored the stability of 18 alkane guest molecules in two standard water cavities (5(12)6(2) and 5(12)6(4)). The results indicated that most alkane guest molecules can be stored in the 5(12)6(2) cage, with the exception of 3-methylpentane and 2,3-dimethylbutane, while all 18 alkanes can be encapsulated in the 5(12)6(4) cage. The Raman spectroscopic characteristics of five straight-chain and four cyclic alkane guest molecules in the 5(12)6(2) and 5(12)6(4) cages were also simulated. The majority of the Raman bands of the straight-chain alkanes in the C-H stretching region were found to move to higher wavenumbers as the number of carbon atoms increased, while most bands of the cyclic molecules in this region transitioned to lower wavenunnbers. These theoretical results should prove helpful with regard to identifying hydrate deposits from experimental Raman spectroscopic data.
关键词[WOS]: CAGE OCCUPANCY ;  HYDRATE ;  METHANE ;  CLUSTER ;  C2H6 ;  GAS ;  N-2 ;  CH4
语种: 英语
WOS记录号: WOS:000340232900006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145862
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, Lab Mat Modificat Laser Ion & Elect Beams, Minist Educ, Dalian 116024, Liaoning, Peoples R China
2.Minist Land & Resources, Key Lab Marine Hydrocarbon Resources & Environm G, Qingdao 266071, Shandong, Peoples R China
3.Qingdao Inst Marine Geol, Qingdao 266071, Shandong, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116024, Liaoning, Peoples R China

Recommended Citation:
Cao Xiao-Xiao,Su Yan,Zhao Ji-Jun,et al. Stability and Raman Spectroscopy of Alkane Guest Molecules (CnHm, n <= 6, m <= 14) in 5(12)6(2) and 5(12)6(4) Water Cavities by Density Functional Theory Calculations[J]. ACTA PHYSICO-CHIMICA SINICA,2014,30(8):1437-1446.
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