Author/Authors :
Alves، نويسنده , , Leonardo F. and Gargano، نويسنده , , Ricardo and Alcanfor، نويسنده , , Silvia K.B. and Romeiro، نويسنده , , Luiz A.S. and Martins، نويسنده , , Joمo B.L.، نويسنده ,
Abstract :
Ultraviolet absorption spectra of 2-ethylhexyl p-methoxycinnamate have been recorded in different solvents and calculated using the time dependent density functional theory. The calculations were performed with the aid of B3LYP, PBE1PBE, M06, and PBEPBE functionals and 6-31+G(2d) basis set. The geometries were initially optimized using PM5 semiempirical method for the conformational search. The calculations of excited states were carried out using the time dependent with IEF-PCM solvent reaction field method. The experimental data were obtained in the wavelength range from 200 to 400 nm using 10 different solvents. The TD-PBE1PBE method shows the best agreement to the experimental results.
