Molecular Dynamics Simulation of Potassium Palmitate as a Simple Model Compound of Biomembrane

Ishioka, Tsutomu; Murotani, Satoru; Kanesaka, Isao; Hayashi, Soichi

doi:10.1007/978-94-011-0371-8_167

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“…In the latter case having one gauche defect around the carboxylic group, splits of the bands at 890, 870, 850, and 820 cm -1 are observed caused by the coupling between the CC stretch and the CH 2 rock, suggesting the same conformational disorder around the carboxylate group in potassium caprate. The occurrence of the conformational disorder at the carboxylate end is not consistent with the result of X-ray diffraction analysis 5 in 1981 but consistent with our result of a molecular dynamics simulation of the potassium palmitate B-form crystal 8 Temperature dependence of Raman spectra of potassium caprate from 19 to 138 °C in the 700−1100 cm -1 region where the ordinate ×2 at 102, 119, and 138 °C. …”

Section: Resultsmentioning

confidence: 61%

Vibrational Spectra and Structural Transitions of Potassium Caprate A-Form Crystal

et al. 1998

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Potassium caprate, CH 3 (CH 2 ) 8 CO 2 K, having 99% purity was synthesized, and its thermal structural transition behavior was investigated by vibrational spectra. A normal-mode analysis was made for the crystalline phase I (A-form) at room temperature, and vibrational assignments were made. As temperature increased from phase I to phases II and III, the partial melting of the alkyl chains was observed. At the same transitions, the occurrence of the conformational disorder around the carboxylate end was suggested. The end effect on the vibrational frequencies in the methylene progressive region was also discussed.

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Section: Resultsmentioning

confidence: 61%