Guest-Host Hydrogen Bonding in Structure H Clathrate Hydrates

被引：61

作者：

Susilo, Robin ^{[1
]}

Alavi, Saman ^{[1
]}

Moudrakovski, Igor L. ^{[1
]}

Englezos, Peter ^{[2
]}

Ripmeester, John A. ^{[1
]}

机构：

[1] Natl Res Council Canada, Steacie Inst Mol Sci, Ottawa, ON K1A 0R6, Canada

[2] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada

来源：

CHEMPHYSCHEM | 2009年 / 10卷 / 05期

关键词：

hydrates; hydrogen bonds; inclusion compounds; molecular dynamics; NMR spectroscopy; PHASE-EQUILIBRIUM; WATER; METHANE; PROTON; NMR;

D O I：

10.1002/cphc.200900024

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：

The formation of guest-host hydrogen bonds in structure H (sH) clathrate hydrates is studied herein. We contrast the structure and guest dynamics of the tert-butylmethylether (TBME) and neohexane (NH) sH clathrates by performing molecular dynamics simulations on these two clathrates and measuring H-1 and C-13 NMR relaxation times of the guests. These two guests are isoelectronic and differ with respect to the presence of the ether oxygen atom in TBME and a CH2 group in NH. The TBME guest forms long-lived hydrogen bonds with water molecules in the equatorial region of the large sH clathrate cage. These hydrogen bonds effectively tether the TBME guest to the side of the cage and restrict its rattling and rotational motions in the cage compared to NH, which does not become hydrogen bonded to the cage's water molecules.

引用

页码：824 / 829

页数：6

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