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Calculated Vibrational Properties of Ubisemiquinones
Joint Authors
Lamichhane, Hari P.
Hastings, Gary
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-01-10
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
Density functional theory has been used to calculate harmonic normal mode vibrational frequencies for unlabeled and isotope-labeled ubisemiquinones in both the gas phase and in several solvents.
It is shown that four methoxy group conformations are likely to be present in solution at room temperature.
Boltzmann weighted infrared and Raman spectra for the four conformers were calculated, and composite spectra that are the sum of the Boltzmann weighted spectra were produced.
These composite spectra were compared to experimental FTIR and resonance Raman spectra, and it is shown that the calculated band frequencies, relative band intensities, and C13 and O18 isotope-induced band shifts are in excellent agreement with experiment.
The calculations show that the C=O and C=C modes of ubisemiquinone strongly mix with methoxy methyl CH bending vibrations, and that the degree of mixing is altered upon isotope labeling, resulting in complicated changes in mode frequencies, intensities, and composition upon isotope labeling.
Upon consideration of the calculated potential energy distributions of the normal modes of ubisemiquinone, and how they change upon isotope labeling, an explanation of some puzzling features in previously published Raman spectra is provided.
American Psychological Association (APA)
Lamichhane, Hari P.& Hastings, Gary. 2013. Calculated Vibrational Properties of Ubisemiquinones. Computational Biology Journal،Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-499673
Modern Language Association (MLA)
Lamichhane, Hari P.& Hastings, Gary. Calculated Vibrational Properties of Ubisemiquinones. Computational Biology Journal No. 2013 (2013), pp.1-11.
https://search.emarefa.net/detail/BIM-499673
American Medical Association (AMA)
Lamichhane, Hari P.& Hastings, Gary. Calculated Vibrational Properties of Ubisemiquinones. Computational Biology Journal. 2013. Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-499673
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-499673