Molecular modeling of hydrogen bonding interactions

Rahima Dilshard; John R. Dixon; William O. George; Robert A. Lewis; Brian Minty; Roger Upton

doi:10.1117/12.166742

31 January 1994 Molecular modeling of hydrogen bonding interactions

Rahima Dilshard, John R. Dixon, William O. George, Robert A. Lewis, Brian Minty, Roger Upton

Proceedings Volume 2089, 9th International Conference on Fourier Transform Spectroscopy; (1994) https://doi.org/10.1117/12.166742
Event: Fourier Transform Spectroscopy: Ninth International Conference, 1993, Calgary, Canada

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.

Citation Download Citation

Rahima Dilshard, John R. Dixon, William O. George, Robert A. Lewis, Brian Minty, and Roger Upton "Molecular modeling of hydrogen bonding interactions", Proc. SPIE 2089, 9th International Conference on Fourier Transform Spectroscopy, (31 January 1994); https://doi.org/10.1117/12.166742

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