engleski

Experimental and Theoretical Vibrational Study of 3-(1-(2-mercaptoethylamino)ethylidene)- chroman-2, 4-dion

The infrared (IR) spectroscopy was used in the vibrational spectroscopic analysis of 3-(1-(2- mercaptoethylamino)ethylidene)-chroman-2, 4-dion (L1) in the range 4000 to 400 cm-1, respectively. A combined experimental and theoretical study on vibrational spectra of investigated molecule was employed. The density functional theory was used to assignments of the experimentally obtained normal vibrational modes by the B3LYP-D3BJ functional in combination with the 6-311+G(d, p) basis set implemented in the Gaussian 09 package. The optimized geometry in gas-phase was used to predict the IR spectra. The vibrational modes of title molecule were assigned on the basis of the PED (Potential Energy Distribution) analysis using the FCART software. The results of the calculations, which were applied to simulated spectra of L1, showed an excellent agreement with the experimental spectra.

coumarin derivatives ; DFT ; IR ; PDE ; FCART

nije evidentirano