دورية أكاديمية
Calculated Vibrational Properties of Ubisemiquinones
| العنوان: | Calculated Vibrational Properties of Ubisemiquinones |
|---|---|
| المؤلفون: | Lamichhane, Hari P., Hastings, Gary |
| المصدر: | Physics and Astronomy Faculty Publications |
| بيانات النشر: | ScholarWorks @ Georgia State University |
| سنة النشر: | 2013 |
| المجموعة: | Scholar Works @ Georgia State University |
| مصطلحات موضوعية: | density functional theory, harmonic normal mode vibrational frequencies, ubisemiquinones, isotope labeling, Astrophysics and Astronomy, Physics |
| الوصف: | Density functional theory has been used to calculate harmonic normal mode vibrational frequencies for unlabeled and isotopelabeled 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 13C and 18O 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. |
| نوع الوثيقة: | text |
| وصف الملف: | application/pdf |
| اللغة: | unknown |
| العلاقة: | https://scholarworks.gsu.edu/phy_astr_facupub/1Test; https://scholarworks.gsu.edu/context/phy_astr_facupub/article/1000/viewcontent/Hastings_CalculatedVibrational_CompBioJ2013.pdfTest |
| الإتاحة: | https://scholarworks.gsu.edu/phy_astr_facupub/1Test https://scholarworks.gsu.edu/context/phy_astr_facupub/article/1000/viewcontent/Hastings_CalculatedVibrational_CompBioJ2013.pdfTest |
| حقوق: | http://creativecommons.org/licenses/by/3.0Test/ |
| رقم الانضمام: | edsbas.13C67BBB |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |