Intermolecular potential,vibrational spectra,and structures of amino acid crystals. II. .ALPHA.-Glycine,L-alanine,and DL-alanine crystals.
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概要
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The lattice energies, the deviations of the structure parameters from the model equilibrium, the molecular distortions due to the intermolecular interaction and the vibrational frequencies of α-glycine, L-alanine and DL-alanine crystals were calculated from three sets of parameters for the pairwise atom-atom interaction potential functions. By comparing the calculated quantities with the observed ones, the combination of the exp-6 type non-bonded potential and the Lippincott type hydrogen bond stretching potential is shown to afford a better model of the intermolecular interaction in these crystals than the combination of the Lennard-Jones 6-12 potential and the general hydrogen bond 10-12 potential.
- 公益社団法人 日本化学会の論文
著者
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Kuroda Yoshihiro
Faculty Of Pharmaceutical Sciences Kyoto University
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Machida Katsunosuke
Faculty of Pharmacy Kyoto University
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Kagayama Akira
Faculty of Pharmaceutical Sciences, Kyoto University
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