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Compression and probing C−H···I hydrogen bonds of iodoform under high pressure by x-ray diffraction and raman scattering

journal contribution
posted on 2009-01-01, 00:00 authored by Dan Liu, Weiwei LeiWeiwei Lei, K Wang, G Bao, F Li, J Hao, B Liu, T Cui, Q Cui, G Zou
High-pressure methods were applied to investigate the structural stability and hydrogen bonding of polar molecules of iodoform by synchrotron radiation X-ray diffraction and Raman spectra measurements, respectively. Up to a pressure of 40 GPa, no phase transitions were observed. The discontinuous frequency shift of the C−H stretching band is believed to be related to the enhancement of the C−H···I weak hydrogen bonds under high pressures. Ab initio calculations were performed, and the results predict the frequency shift of the C−H stretching vibration as C−H···I interacts via hydrogen bonding. The bulk modulus is 17.3 ± 0.8 GPa, with a pressure derivative of 5.2.

History

Journal

Journal of physical chemistry B

Volume

113

Issue

21

Pagination

7430 - 7434

Publisher

American Chemical Society

Location

Washington, D.C.

ISSN

1520-6106

eISSN

1520-5207

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2009, American Chemical Society

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