First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

Luis M G Abegão; Ruben D Fonseca; Francisco A Santos; José J Rodrigues Jr; Kenji Kamada; Cleber R Mendonça; Sandrine Piguel; Leonardo De Boni

doi:10.1039/c9ra05246a

First molecular electronic hyperpolarizability of series of π-conjugated oxazole dyes in solution: an experimental and theoretical study

RSC Adv. 2019 Aug 23;9(45):26476-26482. doi: 10.1039/c9ra05246a. eCollection 2019 Aug 19.

Authors

Luis M G Abegão^{1

2}, Ruben D Fonseca^{3

4}, Francisco A Santos¹, José J Rodrigues Jr¹, Kenji Kamada⁵, Cleber R Mendonça³, Sandrine Piguel^{6

7}, Leonardo De Boni³

Affiliations

¹ Departamento de Física, Universidade Federal de Sergipe São Cristovão SE 49100-000 Brazil.
² Department of Radiology and Bioimaging, School of Medicine, Yale University 300 Cedar Street New Haven Connecticut 06520 USA.
³ Instituto de Física de São Carlos, Universidade de São Paulo CP 369 13560-970 São Carlos SP Brazil deboni@ifsc.usp.br.
⁴ Departamento de Fisica, Universidad Popular del Cesar Barrio Sabana Valledupar Cesar 2000004 Colombia.
⁵ National Institute of Advanced Industrial Science and Technology Ikeda Osaka 563-8577 Japan.
⁶ Institut Curie, PSL Research University, CNRS, INSERM, UMR9187-U1196 Orsay F-91405 France.
⁷ Université Paris Sud, Université Paris-Saclay Orsay F-91405 France.

Abstract

In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (β _HRS) of eleven π-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic β _HRS values, by exciting the compounds with a picosecond pulse trains from a Q-switched and mode-locked Nd:YAG laser tuned at 1064 nm. Theoretical predictions based on time-dependent density functional theory level using the Gaussian 09 program package were performed with three different functionals (B3LYP, CAM-B3LYP, and M06-2X), to calculate both static and dynamic theoretical β _HRS values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals.