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Change in Energy of Hydrogen Bonds upon Excitation of Coumarin 1: TDDFT/EFP1 Method

Author Affiliations

  • 1PG Department of Physics, Govt. College (Autonomous), Mandya - 571401, INDIA

Res.J.chem.sci., Volume 3, Issue (7), Pages 25-30, July,18 (2013)

Abstract

Density functional theory (DFT)/ Time dependent density functional theory (TDDFT) calculations combined with the effective fragment potential (EFP) method have been carried out to study the electronic structure and the exited state properties of Coumarin 1 with three water molecules (C1-(H2O)3 complex). Ground-state geometries are optimized using DFT with B3LYP functional combined with cc-pVDZ basis set and transition energies are computed with same basis set and functional. Three intermolecular hydrogen bonds are formed in C1-(H2O)3 complex, one N⋯H–O (type A) by amino group of C1 with one water molecule and two C=O⋯H–O (type B) by carbonyl group of C1 with two water molecules. The change in hydrogen bond energy, ΔEHB of C1-(H2O)3 molecule and ΔEHB for each HB of C1-(H2O)3 molecule are calculated separately. Upon excitation of C1-(H2O)3 complex, A type HB is weakened with decrease of 4.783 kJ/mol energy, whereas B type HBs are strengthened with increase of 9.614 kJ/mol energy. In this theoretical work, it is confirmed again that, due to excitation, intermolecular hydrogen bonds between aminocoumarins and polar solvents are strengthened, not cleaved, as reported by Zhao’s, Wiley Periodicals, Inc. J. Comput. Chem., (2011).

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