title: Car-Parrinello Molecular Dynamics Simulations of Infrared Spectra of Crystalline Vitamin C with Analysis of Double Minimum Proton Potentials for Medium-Strong Hydrogen Bonds.
abstract: We studied proton dynamics of a hydrogen bonds of the crystalline l-ascorbic acid. Our approach was based on the Car-Parrinello molecular dynamics. The focal point of our study was simulation of the infrared spectra of l-ascorbic acid associated with the O-H stretching modes that are very sensitive to the strength of hydrogen bonding. In the l-ascorbic acid there are four kinds of hydrogen bonds. We calculated their spectra by using anharmonic approximation and the time course of the dipole moment function as obtained from the Car-Parrinello simulation. The quantization of the nuclear motion of the protons was made to perform detailed analysis of strength and properties of hydrogen bonds. We presented double minimum proton potentials with small value of barriers for medium-strong hydrogen bonds. We have also shown the difference character of medium-strong hydrogen bonds compared to weaker hydrogen bonds in the l-ascorbic acid.
authors.affiliation: †Research Group of Molecular Modelling of Catalytic Processes, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland.
authors.forename: Mateusz Z
authors.initials: MZ
authors.lastname: Brela
authors.affiliation: ‡Laboratory of Molecular Spectroscopy, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland.
authors.forename: Marek J
authors.initials: MJ
authors.lastname: Wójcik
authors.affiliation: ‡Laboratory of Molecular Spectroscopy, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland.
authors.forename: Marek
authors.initials: M
authors.lastname: Boczar
authors.affiliation: §Photochemistry and Luminescence Research Group, Faculty of Chemistry, Jagiellonian University, Ingardena 3, 30-060 Krakow, Poland.
authors.forename: Łukasz
authors.initials: Ł
authors.lastname: Witek
authors.affiliation: ∥Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan.
authors.forename: Mitsuru
authors.initials: M
authors.lastname: Yasuda
authors.affiliation: ∥Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, Sanda, Hyogo 669-1337, Japan.
authors.forename: Yukihiro
authors.initials: Y
authors.lastname: Ozaki
mesh_terms: D001205:Ascorbic Acid / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011522:Protons; D013055:Spectrophotometry, Infrared / Q000379:methods
chemical_list: D011522:Protons; D001205:Ascorbic Acid