published by Damascus University
in 2011
in Physics
and research's language is
العربية
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Abstract in English
In this work, theoretical calculation of the ground and excited state of
coumarin compounds are performed using DFT-B3LYP and CIS methods with
6-31G basis set. IR spectrum, UV/Vis spectrum, molecular orbitals and energy
gap are calculated. We use different solvents ethanol, methanol, water,
acetonitrile (ACN), dimethyl sulfoxide (DMSO), acetone, and dichloromethane
to compare values of UV/Vis absorption spectra. Then the calculated results are
compared with the experimental values.
References used
Georgieva, Trendafilova, N., Aquino, A. and Lischka, H. (2005). Excited State Properties of 7-Hydroxy-4-methylcoumarin in the Gas Phase and in Solution. A Theoretical Study, J. Phys. Chem. October 19
Freeman, H.S. and Peters, A. T. (Editors). (2000). Colorants for Non-Textile Applications, Elsevier Science B.V
Weber, M. J. (2001). Handbook of Lasers, Lawence Berkeley National Laboratory, Univ. of California, Berkeley, California