Also electronic spectrum of the compound which comprises mainly two bands around 289 and 325 was compared with the theoretical spectrum obtained from time-dependent (TD) DFT and a good agreement is observed. The molecular electrostatic potential (MEP) map shows the negative potential sites are on ...
The experimental UV鈥揤is spectrum of 2MBA in ethanol solution compared with theoretically obtained UV鈥揤is spectra in ethanol and gas phase at TD-B3LYP/6-311++G (d, p) basis level. Natural bond orbital analyses of monomer and dimer have been performed at the DFT-B3LYP/6-311++ G (d,...
The experimental UV-Vis spectrum of 2MBA in ethanol solution compared with theoretically obtained UV-Vis spectra in ethanol and gas phase at TD-B3LYP/6-311++ G (d, p) basis level. Natural bond orbital analyses of monomer and dimer have been performed at the DFT-B3LYP/6-311++ G (d, p...
The comparison of experimental and calculated UV鈥揤is absorption spectrum, HOMO-LUMO energy gap and related parameters describing the electronic transitions has been discussed. The first order hyperpolarizability has been calculated using the finite field approach which shows the feeble nonlinear optical ...
thermo-optical effects/ fluorescence spectrum6-amino-5-methyl-2,3-diphenylbenzo[b]furantemperature dependencesolvent polarityexcited state6-amino-5-methyl-2,3-diphenylbenzo[b]furan (ABF) exhibits a strong fluorescence in the near U V and visible regions. The effects of temperature and solvent on...