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Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102
2016
Baghdad Science Journal
The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic
doi:10.21123/bsj.13.2.143-152
fatcat:mwdyhqapvjg5fjewws5yrkog4q