Abstracts Book - IMRC 2018

• SD2-P009
THEORETICAL STUDY OF THE ORGANIC MOLECULE 2,4-
DISTYRYLPYRIDINE AND COMPARATIVE ANALYSIS WITH THE
EXPERIMENTAL OPTICAL PROPERTIES FOR SIO2 DOPED WITH 2,4
DSTP
Verónica Domínguez Benítez 1 , Martin Rodolfo Palomino Merino 1 , José Eduardo Espinosa 1 , Raul
Aceves Torres 2 , Marco Pablo Trejo Garcia 1 , Eduardo Moreno Barbosa 1 , Judith Percino 3
1 Benemerita Universidad Autonoma de Puebla, Fisico-Matematicas, Mexico. 2 Universidad de
Sonora, Departamento de Investigacion en Fisica, Mexico. 3 Benemerita Universidad Autonoma
de Puebla, Laboratorio de Polimeros, Mexico.
A theoretical and experimental analysis of 2,4-Distyrylpyridine (2,4-DStP) is
presented. Theoretical geometry optimization and their Raman and IR spectra,
as well as the HOMO-LUMO energy gap were carried out using the Density
Functional Theory (DFT) employing the hybrid functional B3LYP with the basis
set 6-311G(p) and cc-pVDZ. For the theoretical optical properties as absorption
and emission the Time-Dependent DFT (TD-DFT) method was used. That results
are compared to those obtained experimentally for the molecule 2,4-DStP
immersed in a matrix of SiO2 grown by the sol-gel method, the theoretical
characterization matched the experimental measurements, showing a good
correlation. In addition, a study of different conformations of 2,4-DStP was
carried out, finding the most stable structure.
Keywords: Organic molecule, 2,4-distyrylpyridine, DFT calculations
Presenting authors email: vero_159db@hotmail.com