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Journal of Applied Sciences
  Year: 2016 | Volume: 16 | Issue: 11 | Page No.: 504-516
DOI: 10.3923/jas.2016.504.516
 
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Nature of Ground State of Benzophenone and some of its Substituted Derivatives: Experimental and DFT Study

C.U. Ibeji, J. Adegboyega, O.D. Okagu and B.B. Adeleke

Abstract:
Background: Conjugated systems are of great interest to chemists, particularly photochemists and spectroscopists. Benzophenone (BP), a highly conjugated compound is a well-known compound attracting keen interest from photochemist. Methodology: A comparative knowledge of the nature of ground state of dimethoxythiobenzophenone (DMTB) and dimethoxybenzophenone, their geometries, band gaps, absorption and transition properties will be a valuable contribution for further studies and practical applications. Results: The UV analysis of benzophenone (BP) in two solvents (ethanol, ε = 24.5 and n-hexane, ε = 1.88) and FT-IR correlated with Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) of benzophenone (BP), thiobenzophenone (TBP), dimethoxybenzophenone (DMB) and dimethoxythiobenzophenone (DMTB) suggests a singlet ground state. Conclusion: The DMTB absorbs at the visible region with a lower band gap than DMB. The BP exhibits two bands: (I) A red shift from 247.6 nm (non-polar solvent) to 252.3 (polar solvent), Δλ = +4.7 nm and (II) A blue shift from 205.3 nm (non-polar solvent) to 197.7 nm (polar solvent), Δλ = -7.6 nm. This shows that band I is likely to be π→π* and band II n→π*. The DMB like BP absorbs at the UV region of the spectrum and unlike DMTB whose absorption is principally at the visible region. The DMTB showed a longer bond length of the thiocarbonyl (C=S) than carbonyl (C=O) in BP and DMB.
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How to cite this article:

C.U. Ibeji, J. Adegboyega, O.D. Okagu and B.B. Adeleke, 2016. Nature of Ground State of Benzophenone and some of its Substituted Derivatives: Experimental and DFT Study. Journal of Applied Sciences, 16: 504-516.

DOI: 10.3923/jas.2016.504.516

URL: https://scialert.net/abstract/?doi=jas.2016.504.516

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