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Proceedings Paper

Molecular modeling of hydrogen bonding interactions
Author(s): Rahima Dilshard; John R. Dixon; William O. George; Robert A. Lewis; Brian Minty; Roger Upton
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Paper Abstract

FT-IR spectra have been measured for hydrogen bonded complexes in propionic acid in solution, o-acetyl salicyclic acid in solid and solution, and gelatin and collagen in which the repeating units, glycine, proline and hydroxyproline, give rise to amide and hydroxyl bands which were measured in solution and solids phases. The Chem-X computer modelling package (Chemical Design Ltd.) permits the measurement of interatomic distance and the calculation of the energy of the hydrogen bonded system by molecular mechanics methods. Using the JCAMP.DX file transfer protocol, spectra associated with these interactions are incorporated into the molecular modelling package to attempt direct correlation between a spectrum and the model of the interactions responsible for the measured information.

Paper Details

Date Published: 31 January 1994
PDF: 2 pages
Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); doi: 10.1117/12.166742
Show Author Affiliations
Rahima Dilshard, Univ. of Glamorgan (United Kingdom)
John R. Dixon, Univ. of Glamorgan (United Kingdom)
William O. George, Univ. of Glamorgan (United Kingdom)
Robert A. Lewis, Univ. of Glamorgan (United Kingdom)
Brian Minty, Univ. of Glamorgan (United Kingdom)
Roger Upton, Chemical Design Ltd. (United Kingdom)


Published in SPIE Proceedings Vol. 2089:
9th International Conference on Fourier Transform Spectroscopy
John E. Bertie; Hal Wieser, Editor(s)

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