Effect of additional side groups on the vibrational frequencies of benzoquinone molecules

Authors

  • Nabin Kumar Raut Central Department of Physics Tribhuvan University, Kirtipur, Kathmandu
  • Hari Prasad Lamichhane Central Department of Physics Tribhuvan University, Kirtipur, Kathmandu

DOI:

https://doi.org/10.3126/bibechana.v14i0.15860

Keywords:

Photosynthesis, Reaction center, Benzoquinone, IR spectra, QA, QB.

Abstract

The present work enumerates detailed computational investigation into the IR spectra in gas phase and in solvent of 1, 4- Benzoquinone family (benzoquinone (BQ), duroquinone (DQ), plastoquinone (PQ), ubiquinone (UQ), and dimethoxy dimethyl benzoquinone (MQo)). In  the spectra of BQ, PQ, and DQ, we observed separate intense carbonyl (C=O) and C=C bands respectively around 1730 cm-1 (intense), 1645 cm-1 (weak). On the other hand, for UQ and MQo, three prominent bands around 1652, 1703, and 1733 cm-1 were observed, where two C=O modes were uncoupled but one of the carbonyl is strongly coupled with C=C vibrations. The additional methyl groups downshift the intense carbonyl bands and upshift C=C mode frequencies. The carbonyl modes further downshifted in the solvent phase calculation.

BIBECHANA 14 (2017) 66-76

Downloads

Download data is not yet available.
Abstract
919
PDF
902

Downloads

Published

2016-11-28

How to Cite

Raut, N. K., & Lamichhane, H. P. (2016). Effect of additional side groups on the vibrational frequencies of benzoquinone molecules. BIBECHANA, 14, 66–76. https://doi.org/10.3126/bibechana.v14i0.15860

Issue

Vol. 14 (2017)

Section

Research Articles

License

This license enables reusers to distribute, remix, adapt, and build upon the material in any medium or format for noncommercial purposes only, and only so long as attribution is given to the creator.

Most read articles by the same author(s)