13C Chemical Shifts of Propane Molecules Encaged in Structure II Clathrate Hydrate

被引:15
作者
Kida, Masato [1 ]
Hori, Akira [2 ]
Sakagami, Hirotoshi [2 ]
Takeya, Satoshi [3 ]
Kamata, Yasushi [1 ]
Takahashi, Nobuo [2 ]
Ebinuma, Takao [1 ]
Narita, Hideo [1 ]
机构
[1] Natl Inst Adv Ind Sci & Technol, Methane Hydrate Res Ctr, Toyohira Ku, Sapporo, Hokkaido 0628517, Japan
[2] Kitami Inst Technol, Kitami, Hokkaido 0908507, Japan
[3] Natl Inst Adv Ind Sci & Technol, RIIF, Tsukuba, Ibaraki 3058565, Japan
关键词
GAS HYDRATE; CASCADIA MARGIN; METHANE; NMR; ETHANE; GULF; TEMPERATURE; MIXTURES; KINETICS; MODELS;
D O I
10.1021/jp106115d
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Experimental NMR measurements for C-13 chemical shifts of propane molecules encaged in 16-hedral cages of structure II clathrate hydrate were conducted to investigate the effects of guest-host interaction of pure propane clathrate on the C-13 chemical shifts of propane guests. Experimental C-13 NMR measurerments revealed that the clathrate hydration of propane reverses the C-13 chemical shifts of methyl and methylene carbons in propane guests to gaseous propane at room temperature and atmospheric pressure or isolated propane, suggesting a change in magnetic environment around the propane guest by the clathrate hydration. Inversion of the C-13 chemical shifts of propane clathrate suggests that the deshielding effect of the water cage on the methyl carbons of the propane molecule encaged in the 16-hedral cage is greater than that on its methylene carbon.
引用
收藏
页码:643 / 647
页数:5
相关论文
共 35 条
[1]   NMR shielding constants for hydrogen guest molecules in structure II clathrates [J].
Alavi, S ;
Ripmeester, JA ;
Klug, DD .
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (05)
[2]   Determination of NMR lineshape anisotropy of guest molecules within inclusion complexes from molecular dynamics simulations [J].
Alavi, Saman ;
Dornan, Peter ;
Woo, Tom K. .
CHEMPHYSCHEM, 2008, 9 (06) :911-919
[3]   Effect of Guest-Host Hydrogen Bonding on the Structures and Properties of Clathrate Hydrates [J].
Alavi, Saman ;
Udachin, Konstantin ;
Ripmeester, John A. .
CHEMISTRY-A EUROPEAN JOURNAL, 2010, 16 (03) :1017-1025
[4]   ASSOCIATION OF GAS HYDRATES AND OIL SEEPAGE IN THE GULF-OF-MEXICO [J].
BROOKS, JM ;
COX, HB ;
BRYANT, WR ;
KENNICUTT, MC ;
MANN, RG ;
MCDONALD, TJ .
ORGANIC GEOCHEMISTRY, 1986, 10 (1-3) :221-234
[5]   Clathrate hydrates with hydrogen-bonding guests [J].
Buch, Victoria ;
Devlin, J. Paul ;
Monreal, I. Abrrey ;
Jagoda-Cwiklik, Barbara ;
Uras-Aytemiz, Nevin ;
Cwiklik, Lukasz .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (44) :10245-10265
[6]   A comparison of models for calculating nuclear magnetic resonance shielding tensors [J].
Cheeseman, JR ;
Trucks, GW ;
Keith, TA ;
Frisch, MJ .
JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (14) :5497-5509
[7]   Analysis of solvation structure and thermodynamics of ethane and propane in water by reference interaction site model theory using all-atom models [J].
Cui, QZ ;
Smith, VH .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (05) :2228-2236
[8]  
DAVIDSON DW, 1986, GEOCHIM COSMOCHIM AC, V50, P619, DOI 10.1016/0016-7037(86)90110-9
[9]   INTERPRETATION OF C-13 NMR OF METHANE PROPANE HYDRATES IN THE METASTABLE NONEQUILIBRIUM REGION [J].
FLEYFEL, F ;
SONG, KY ;
KOOK, A ;
MARTIN, R ;
KOBAYASHI, R .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (25) :6722-6725
[10]  
Frisch M. J., 2004, GAUSSIAN 03 REVISION