Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles

Abstract

(ENO)-III Conferencia Andina y del Caribe en Óptica y sus Aplicaciones (CANCOA) Time dependent density functional study of the absorption and emission spectra of 1,3-benzoxazole and three substituted benzoxazoles Estudio teórico de los espectros de absorción y emisión de la 1,3benzoxazol y tres de sus derivados desde la perspectiva de la teoría de los funcionales de la densidad

Using calculations of the electronically excited states for investigation of fluorescent sensors: A review

“…According to this approach, R. J. Carrasquilla and co-workers succeeded in investigating the absorption and fluorescence spectra of 1,3benzoxazole and three substituted benzoxazoles by using TD-DFT method at the B3LYP/6-311+G(d) level ( figure 11). [55] There is a good agreement between calculated and experimental data on the absorption and fluorescence spectra. [55] C. Bernini and co-workers reported the results of using the TD-DFT method for investigation of excited state geometries and emission energies of 11 organic D-π-A dyes ( figure 12).…”

“…[55] There is a good agreement between calculated and experimental data on the absorption and fluorescence spectra. [55] C. Bernini and co-workers reported the results of using the TD-DFT method for investigation of excited state geometries and emission energies of 11 organic D-π-A dyes ( figure 12). [56] The CAM-B3LYP, MPW1K, ωB97X-D, LC-BLYP, LC-ωPBE and M06-HF functionals were used in combination with the cc-pVDZ, 6-31 G(d,p), and 6-311 G(2d,p)) basis sets.…”

“…The SS-PCM/TD-DFT method gives more accurate values of vertical emission energy than those given by LR-PCM/TD-DFT method, with a mean absolute error smaller 0.15 eV. [56] Figure 11: Diagram for calculation of absorption and fluorescence spectra of 1,3-benzoxazole [55] The advantages of the excited states -based calculations compared to the ground state-based calculations in the study of fluorescence properties were shown in the publications by Quang and coworkers (18-21 compounds) ( figure 13). [57] The excited states-based calculations showed that there is quite a big difference between the S0→S1, S0→S2 excitation energies at the ground state optimized geometries (R GS ) and the S1→S0, S2→S0 emission energies at the S1 excited state optimized geometries (R EES1 ) and the S1 excited state optimized geometries (R EES2 ).…”

A DFT/TD-DFT study on the Molecular Structure Absorption and Fluorescence Spectra of Gas/Solution Phases Adenosine 5’–triphosphate Molecule

“…UV-Vis absorption spectrum was defined to be based on transitions from HOMOs to LUMOs. We have noticed that the absorption intensity in aqueous solution was decreased according to in gas phase; this reduction can changed depending on polarity of used solvent [52]. Fluorescence (emission) spectrum has been obtained from optimized structure in the first excited state and these structures are given in Table 1.…”

“…and Cervantes-Navarro et.al. the absorption and emission processes for different molecules were calculated by using the same methods [52,53]. Fluorescence (emission) spectrum of ATP molecule was experimentally obtained by Amat et.al.…”