Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

Vaz, Wesley Fonseca; Custodio, Jean Marcos Ferreira; Silveira, Rafael Gomes da; Castro, Adailton Neres de; Campos, Carlos Eduardo Maduro de; Anjos, Murilo Machado dos; Oliveira, Guilherme Roberto de; Valverde, Clodoaldo; Baseia, Basilio; Napolitano, Hamilton Barbosa

Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue

Data

2016

Autores

Vaz, Wesley Fonseca

Custodio, Jean Marcos Ferreira

Silveira, Rafael Gomes da

Castro, Adailton Neres de

Campos, Carlos Eduardo Maduro de

Anjos, Murilo Machado dos

Oliveira, Guilherme Roberto de

Valverde, Clodoaldo

Baseia, Basilio

Napolitano, Hamilton Barbosa

Resumo

Recently, a wide number of pharmacological activities, such as anti-leishmanial, antioxidant and antitumor, have been discovered for neolignane analogues. To provide a view of the non-linear optical behavior of the third order of the crystal 2-(4-nitrophenoxy)-1-phenylethanone (NPH-PE) in the static and dynamic cases, we calculated its linear polarizability (a) and second hyperpolarizability (g). We used a new supermolecule approach combined with an iterative electrostatic system whose atoms of the neighboring molecules are represented by point charges. A comprehensive investigation of NPH-PE is reported by single crystal X-ray diffraction and FT-Raman and NMR spectroscopy. In addition, a combination of density functional theory (DFT) with the CAM-B3LYP functional and the 6-311+G(d) basis set was used to calculate the molecular structure optimization, the vibrational frequencies, and the intensity of the vibrational bands. Concerning the values of the third-order optical nonlinearity, the second hyperpolarizability of the embedded molecule showed an increase of 125 058% in comparison with the corresponding result in the static case.

Citação

VAZ, Wesley F. et al. Synthesis, characterization, and third-order nonlinear optical properties of a new neolignane analogue. RSC Advances, Londres, v. 6, p. 79215-79227, 2016. DOI: 10.1039/C6RA14961H. Disponível em: https://pubs.rsc.org/en/content/articlelanding/2016/ra/c6ra14961h. Acesso em: 13 set. 2023.