Chalcone as Potential Nonlinear Optical Material: A Combined Theoretical, Structural, and Spectroscopic Study

Author(s)

Custodio, Jean M. F. ^[1] ; D'Oliveira, Giulio D. C. ^[1] ; Gotardo, Fernando ^[2] ; Cocca, Leandro H. Z. ^[2] ; De Boni, Leonardo ^[2] ; Perez, Caridad N. ^[1] ; Maia, Lauro J. Q. ^[1] ; Valverde, Clodoaldo ^{[3, 4]} ; Osorio, Francisco A. P. ^{[1, 5]} ; Napolitano, Hamilton B. ^[3]

Affiliation

^[1] Univ Fed Goias, Goiania, Go - Brazil

^[2] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13566590 Sao Carlos, SP - Brazil

^[3] Univ Estadual Goias, BR-7513290 Anapolis, Go - Brazil

^[4] Univ Paulista, BR-74845090 Goiania, Go - Brazil

^[5] Pontificia Univ Catolica Goias, BR-74175120 Goiania, Go - Brazil

• Document type: Journal article
• Source: Journal of Physical Chemistry C; v. 123, n. 10, p. 5931-5941, MAR 14 2019.
• Web of Science Citations: 9

Abstract

In this work, we propose the synthesis of a novel bromine chalcone (E)-3-(2-bromophenyl)-1-(2-((phenylsulfonyl)amine))phenyl)prop-2-en-1-on e (BRC) that has been crystallized by the slow evaporation technique. The second-order molecular optical scattering and two-photon absorption(2PA) spectrum of the BRC molecule dissolved in dimethyl sulfoxide (DMSO) were evaluated by using hyper-Rayleigh scattering and the femtosecond tunable Z-scan techniques. The first-order hyperpolarizability of BRC dissolved in DMSO was estimated by using a simplified two-level model, in which one- and two-photon absorption parameters were used as input information to the model. The BRC crystal was characterized from single-crystal X-ray diffraction (XRD) and spectroscopy analyzes. Also, the thermogravimetric analyses and the fluorescence spectra were obtained. In addition, an ab initio calculation method, which includes the Moller-Plesset perturbation theory (MP2) and the density functional theory (DFT) at the CAM-B3LYP level, was used to estimate the crystal linear refractive index and the third-order electric susceptibility. Also, the average first hyperpolarizability of BRC molecules dissolved in DMSO was calculated and compared with the experimental results. The obtained values are good and qualify the BRC crystal as a potential candidate for application in nonlinear optical devices. (AU)

• FAPESP's process: 16/20886-1 - Ultrafast nonlinear optical spectroscopy: Transient Absorption and optical Kerr Gate with polarization control
• Grantee: Leonardo de Boni
• Support Opportunities: Regular Research Grants