Details

Autor(en) / Beteiligte

• Gurina, D L
• Antipova, M L
• Petrenko, V E
• Odintsova, E G

Titel

Classical and ab initio molecular dynamics simulation of p-coumaric acid in methanol-modified supercritical carbon dioxide

Ist Teil von

• Journal of physics. Conference series, 2018-12, Vol.1141 (1), p.12135

Ort / Verlag

Bristol: IOP Publishing

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Free E-Journal (出版社公開部分のみ）

Beschreibungen/Notizen

• Classical and ab initio molecular dynamics simulation of p-coumaric acid in methanol-modified supercritical carbon dioxide has been performed. Structural properties such as radial distribution functions, coordination numbers, and average numbers of hydrogen bonds were obtained. Vibration density of states was calculated from velocity autocorrelation functions. The redshift in the frequency of the OH stretching mode for hydroxyl and carboxyl groups of the solute in fluid compared with the same values for the p-coumaric acid in gas phase is an evidence for H-bond formation. Analysis of the hydrogen bond lifetimes indicates that p-coumaric acid forms stable hydrogen bonds with methanol through hydroxyl and carboxyl protons. At the same time, the longest period of the absence of hydrogen bond is observed for carbonyl oxygen.