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

Vivas, Marcelo G; Barboza, Cristina A; Germino, Jose C; Fonseca, Ruben D; Silva, Daniel L; Vazquez, Pedro A M; Atvars, Teresa D Z; Mendonça, Cleber R; De Boni, Leonardo

Vivas, Marcelo G; Barboza, Cristina A; Germino, Jose C; Fonseca, Ruben D; Silva, Daniel L; Vazquez, Pedro A M; Atvars, Teresa D Z; Mendonça, Cleber R; De Boni, Leonardo.

Afiliação

Vivas MG; Laboratório de Espectroscopia Óptica e Fotônica, Universidade Federal de Alfenas, Poços de Caldas, Minas Gerais 37130-001, Brazil.
Barboza CA; Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland.
Germino JC; Instituto de Química, Universidade Estadual de Campinas, Campinas, São Paulo 13083-861, Brazil.
Fonseca RD; Departamento de Fisica, Universidad Popular del Cesar, Barrio Sabana, 2000004 Valledupar, Cesar, Colombia.
Silva DL; Departamento de Ciências da Natureza, Matemática e Educação, Universidade Federal de São Carlos, Rod. Anhanguera-Km 174, Araras, São Paulo 13600-970, Brazil.
Vazquez PAM; Instituto de Química, Universidade Estadual de Campinas, Campinas, São Paulo 13083-861, Brazil.
Atvars TDZ; Instituto de Química, Universidade Estadual de Campinas, Campinas, São Paulo 13083-861, Brazil.
Mendonça CR; Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, São Paulo 13566-590, Brazil.
De Boni L; Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos, São Paulo 13566-590, Brazil.

J Phys Chem A ; 125(1): 99-105, 2021 Jan 14.

Article em En | MEDLINE | ID: mdl-33372791

RESUMO

The first-order hyperpolarizability of π-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 (ßHRS) 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 ßHRS values between 32.0 ± 4.8 × 10-30 cm5/esu and 58.5 ± 8.0 × 10-30 cm5/esu at 1064 nm, depending on the molecular geometry of the salicylidene molecules. More specifically, the outcomes indicate a considerable increase of ßHRS magnitude (â¼30%) when in the ligands are incorporated the Zn(II) ion. We ascribed such results to the rise of the planarity of the π-conjugated backbone of the chromophores caused by the Zn(II). Furthermore, we observed an increase of â¼50% in dynamic ßHRS 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 π-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.

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: J Phys Chem A Assunto da revista: QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Brasil País de publicação: Estados Unidos

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