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Intermolecular Hydrogen Bonding effect on Excited state properties of 3- and 4-Aminocoumarins: A theoretical study

Author Affiliations

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

Res.J.chem.sci., Volume 5, Issue (12), Pages 74-87, December,18 (2015)


Intermolecular hydrogen bonds, including their structure, energy in the ground state (S) and energy change upon electronic first excitation state (S) of 3- and 4-aminocoumarin molecules (nAC, n=3,4) in water are investigated theoretically using density functional theory (DFT) and time dependent DFT (TDDFT) interfaced with the effective fragment potential (EFP)/ polarizable continuum model (PCM) method of salvation. The ground and excited state properties of nAC with five water molecules (nAC-(HO) complex) have been carried out using TDDFT/B3LYP/EFP/PCM/6-31G(d,p) method. Upon photoexcitation of 3AC-(HO) complex, A type (NH-O) hydrogen bond (HB) is weakened, B and C type (C=OH-O and N-HO) HBs are strengthened. In the S state of 4AC-(HO) complex, A and B type HBs are weakned, and C type HB is strengthned. The weakening of B type HBs in 4AC water complex shows the uncommon behavior of aminocoumarin molecules, resolved by NBO analysis.


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