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Theoretical and Experimental Studies on Vibrational Energy Relaxation of the CO Stretching Mode of Acetone in Alcohol Solutions

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    Theoretical and Experimental Studies on Vibrational Energy Relaxation of the CO Stretching Mode of Acetone in Alcohol Solutions
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    † Institute for Molecular Science, Myodaiji, Okazaki, 444-8585, Japan
    ‡ Graduate School of Science, Kobe University, Nada, Kobe 657-8501 Japan
    § Molecular Photoscience Research Center, Kobe University, Nada, Kobe 657-8501 Japan
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2013, 117, 16, 4723–4731
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    https://doi.org/10.1021/jp310621p
    Published January 10, 2013
    Copyright © 2013 American Chemical Society
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    Abstract

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    The vibrational energy relaxations (VERs) of the CO stretching mode of acetone and its complexes with alcohols are investigated by sub-picosecond pump–probe spectroscopy and molecular dynamics simulation. The time constants of the vibrational energy relaxation of the free acetone and that of the 1:1 complex are 4.4 and 2.3 ps for methanol solvent and 5.2 and 1.8 ps for 1-proponal solvent, respectively. The VER rate is accelerated a few times by formation of the hydrogen bond. This acceleration of the vibrational energy relaxation is successfully reproduced by the Landau–Teller method calculated from the molecular dynamics simulation. Molecular dynamics simulations reveal that the VER time of acetone with the hydrogen bond is largely affected by the solute polarization induced by solvent molecules.

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    Supporting Information

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    Table of CRK matrix elements for acetone, detailed figures, and complete list of authors of refs 31 and 34. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    This article is cited by 4 publications.

    1. Phoebe G. Askelson, Stephen L. Meloni, Alexander M. Hoffnagle, Jessica M. Anna. Resolving the Impact of Hydrogen Bonding on the Phylloquinone Cofactor through Two-Dimensional Infrared Spectroscopy. The Journal of Physical Chemistry B 2022, 126 (48) , 10120-10135. https://doi.org/10.1021/acs.jpcb.2c03556
    2. Masahiro Higashi, Takahiro Kosugi, Shigehiko Hayashi, and Shinji Saito . Theoretical Study on Excited States of Bacteriochlorophyll a in Solutions with Density Functional Assessment. The Journal of Physical Chemistry B 2014, 118 (37) , 10906-10918. https://doi.org/10.1021/jp507259g
    3. Masaki Okuda, Masahiro Higashi, Kaoru Ohta, Shinji Saito, Keisuke Tominaga. Vibrational Frequency Fluctuations of Ionic and Non-ionic Vibrational Probe Molecules in Aqueous Solutions. 2019, 259-285. https://doi.org/10.1007/978-981-13-9753-0_12
    4. Florian M. Zehentbauer, Johannes Kiefer. Molecular Solution Behaviour of an Intermediate Biofuel Feedstock: Acetone–Butanol–Ethanol (ABE). ChemPhysChem 2015, 16 (18) , 3846-3858. https://doi.org/10.1002/cphc.201500835
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    The Journal of Physical Chemistry B

    Cite this: J. Phys. Chem. B 2013, 117, 16, 4723–4731
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp310621p
    Published January 10, 2013
    Copyright © 2013 American Chemical Society
    Request reuse permissions

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