Chemistry & Chemical Engineering

Chemistry & Chemical Engineering

Prediction of UV-Vis spectra of flavan-3-ol type molecules: A Computational approach

Pages: 07  ,  Volume: 3  ,  Issue: 1 , April   2018
Received: 28 Apr 2018  ,  Published: 06 May 2018
Views: 72  ,  Download: 36

Authors

# Author Name
1 S. Arasaretnam

Abstract

In addition to their numerous biological activities, natural polyphenols exhibit to the different geometries in nature. In order to understand their properties of geometry variation attributed to the multitude of chemical structures of this wide class of compounds, time-dependent density functional quantum-chemical calculations at the RTD-B3LYP-FC level of theory appears as a relevant and efficient tool. The UV/Vis properties of flavan-3-ol were systematically investigated. On the basis of molecular orbital analysis we established the structure-geometry relationship. UV-visible absorption spectra of flavone were calculated by semiempirical and ab-initio methods. The best fitting with experimental data was obtained with Gaussian 98 (TD-DFT (b3lyp)/6-311++g (2d, 2p) with PCM solvent model. On the basis of the calculation, the flavan units present two main absorption bands in the UV-visible spectrum, which were due to transitions among singlet states. Gaussian 98 provides results that are much more coherent with the experimental data than the INDO 1/S does.

Keywords

  • geometry
  • References

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