Spectroscopic, NBO, DFT, and TD-DFT investigation of 7-(Dimethylamino)-4-(Trifluoromethyl)Coumarin (C152)

Abstract

In different solvents, the electronic UV-Vis absorption and emission spectra of 7-(Dimethylamino)-4-(Trifluoromethyl)Coumarin (C152) were monitored. For the C152 molecular structure, the impact of solvent polarity on fluorescence quantum yield is explored. What is more, the critical micelle concentration (cmc) magnitude was calculable employing a plot of fluorescence intensity against cetrimonium bromide (CTAB) and sodium dodecyl sulfate concentrations (SDS). What is more, the photostability of the C152 model structure exploitation utterly varied solvents like acetone, methyl isobutyl ketone, and amyl alcohol in terms of approach for calculating half-life methodology (pumping with nitrogen laser 337.1 nm), yet because of the range of pulses needed to cut back the studied molecule intensity to 50% of its original value. The B3LYP/6-311G(d) level of theory was wont to optimize the C152 molecular structure. Natural bond orbital (NBO) analysis is additionally wont to explore the electronic hyperconjugation of the C152 modeling structure. B3LYP/6-311G++(d, p) is employed to get NBO studies for the molecule under investigation. The computational electronic UV-Vis absorption spectra of the C152 molecule were computed exploitation time-dependent density functional theory (TD-DFT) at the B3LYP/6-311G++(d, p) level in gas and several other solvents. Theoretical findings were contrasted with experimental findings. The results reveal that the computational optical characteristics of the investigated molecular structure accord with the experimental findings.