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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Molecular Structure-Optical Property Relationship of Salicylidene Derivatives: A Study on the First-Order Hyperpolarizability

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Vivas, Marcelo G. [1] ; Barboza, Cristina A. [2] ; Germino, Jose C. [3] ; Fonseca, Ruben D. [4] ; Silva, Daniel L. [5] ; Vazquez, Pedro A. M. [3] ; Atvars, Teresa D. Z. [3] ; Mendonca, Cleber R. [6] ; De Boni, Leonardo [6]
Total Authors: 9
[1] Univ Fed Alfenas, Lab Espectroscopia Opt & Foton, BR-37130001 Pocos De Caldas, MG - Brazil
[2] Polish Acad Sci, Inst Phys, PL-02668 Warsaw - Poland
[3] Univ Estadual Campinas, Inst Quim, BR-13083861 Campinas, SP - Brazil
[4] Univ Popular Cesar, Dept Fis, Valledupar 2000004, Cesar - Colombia
[5] Univ Fed Sao Carlos, Dept Ciencias Nat Matemat & Educ, BR-13600970 Araras, SP - Brazil
[6] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13566590 Sao Carlos, SP - Brazil
Total Affiliations: 6
Document type: Journal article
Source: Journal of Physical Chemistry A; v. 125, n. 1, p. 99-105, JAN 14 2021.
Web of Science Citations: 0

The first-order hyperpolarizability of pi-conjugated organic molecules is of particular interest for the fabrication of electro-optical modulators. Thus, we investigated the relationship between the molecular structure and the incoherent second-order nonlinear optical response (beta(HRS)) of four salicylidene derivatives (salophen, {[}Zn(salophen)(OH2)], 3,4-benzophen, {[}Zn(3,4-benzophen)(OH2)]) dissolved in DMSO. For that, we employed the Hyper-Rayleigh Scattering technique with picosecond pulse trains. Our experimental results pointed out dynamic beta(HRS) values between 32.0 +/- 4.8 x 10(-30) cm(5)/esu and 58.5 +/- 8.0 x 10(-30) cm(5)/esu at 1064 nm, depending on the molecular geometry of the salicylidene molecules. More specifically, the outcomes indicate a considerable increase of beta(HRS) magnitude (similar to 30%) when in the ligands are incorporated the Zn(II) ion. We ascribed such results to the rise of the planarity of the pi-conjugated backbone of the chromophores caused by the Zn(II). Furthermore, we observed an increase of similar to 50% in dynamic films when there is a replacement of one hydrogen atom (salophen molecule) by an acetophenone group (3,4-benzophen). This result is related to the increase of the effective pi-electron number and the higher charge transfer induced at the excited state. All these findings were interpreted and supported in the light of time-dependent density functional theory (DFT) calculations. Solvent effects were considered in the quantum chemical calculations using the integral equation formalism variant of the polarizable continuum model. (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
FAPESP's process: 11/12399-0 - Femtosecond pulses applied to nonlinear optics: spectroscopy, pulse shaping and microfabrication
Grantee:Cleber Renato Mendonça
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 18/11283-7 - Nonlinear photonics: spectroscopy and advanced processing of materials
Grantee:Cleber Renato Mendonça
Support Opportunities: Research Projects - Thematic Grants
FAPESP's process: 15/20032-0 - Study on Nonlinear and Charge Transport Properties of Multi-branched Molecules via Quantum Chemical Methods.
Grantee:Daniel Luiz da Silva
Support Opportunities: Regular Research Grants