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

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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

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