A chromophoric study of 2-ethylhexyl p-methoxycinnamate

Autor:	Leonardo F. Alves, Ricardo Gargano, João B. L. Martins, Luiz Antonio Soares Romeiro, Silvia Keli de Barros Alcanfor
Jazyk:	angličtina
Předmět:	Solvent Wavelength range Chemistry Excited state ETHYLHEXYL P-METHOXYCINNAMATE Analytical chemistry General Physics and Astronomy Time-dependent density functional theory Ultraviolet absorption Physics and Astronomy(all) Physical and Theoretical Chemistry Basis set Spectral line
Zdroj:	Chemical Physics Letters. (4-6):162-165
ISSN:	0009-2614
DOI:	10.1016/j.cplett.2011.09.078
Popis:	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 400nm using 10 different solvents. The TD-PBE1PBE method shows the best agreement to the experimental results.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af8819b104e58ee21404bad958e76ee1 Zobrazit plný text záznamu