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Proton Transfer Dynamics in Crystalline Maleic Acid from Molecular Dynamics Calculations
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
2010 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 6, no 5, p. 1455-1461Article in journal (Refereed) Published
Abstract [en]

The crystal structure of maleic acid, the cis conformer of HOOC-CH=CH-COOH has been investigated by Car-Parrinello molecular dynamics (CPMD) and path integral molecular dynamics (PIMD) simulations. The interesting feature of this compound, compared to the trans conformer, fumaric acid, is that both intra- and intermolecular hydrogen bonds are present. CPMD simulations at 100 K indicate that the energy barrier height for proton transfer is too high for thermal jumps over the barrier in both the intra- and intermolecular hydrogen bonds. Dynamics at 295 K reveal that the occupancy ratio of the proton distribution in both the intra- and intermolecular hydrogen bonds is 0.96/0.04. The time lag between the proton transfers in the intra- and intermolecular hydrogen bonds is in the range of 2-9 fs. This is slightly shorter than the time lag obtained previously for fumaric acid, where only intermolecular hydrogen bonds are present. It is also interesting to notice that in most cases the proton transfer process starts in the intramolecular hydrogen bond and subsequently follows in the intermolecular hydrogen bond. Vibrational spectra of the investigated system and its deuterated analogs HOOC-CH=CH-COOD and DOOC-CH=CH-COOD have been calculated and compared with experimental data.

Place, publisher, year, edition, pages
2010. Vol. 6, no 5, p. 1455-1461
Keyword [en]
Weak H-bonds, density-functional theory, infrared-spectra
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-139706DOI: 10.1021/ct100078wISI: 000277408500002OAI: oai:DiVA.org:uu-139706DiVA: diva2:381903
Available from: 2010-12-29 Created: 2010-12-29 Last updated: 2017-12-11Bibliographically approved

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