Theoretical study on the third-order nonlinear optical properties and structural characterization of 3-Acetyl-6-Bromocoumarin

Castro, Adailton Neres de; Almeida, Leonardo Rodrigues de; Anjos, Murilo Machado dos; Oliveira, Guilherme Roberto de; Napolitano, Hamilton Barbosa; Valverde,  Clodoaldo; Baseia, Basilio

Theoretical study on the third-order nonlinear optical properties and structural characterization of 3-Acetyl-6-Bromocoumarin

Data

2016

Autores

Castro, Adailton Neres de

Almeida, Leonardo Rodrigues de

Anjos, Murilo Machado dos

Oliveira, Guilherme Roberto de

Napolitano, Hamilton Barbosa

Valverde, Clodoaldo

Baseia, Basilio

Resumo

Coumarin derivatives exist widely in nature and show a wide range of biological activities such as antiinflammatory, anti-oxidative and anti-cancer. The structure of C11H7BrO3 has been redetermined using 3330 measured reflections with 1666 unique [Rint = 0.0088] with final indices R1 = 0.0128 [I > 2r(I)] and wR2 = 0.0347 (all data). The bromocoumarin molecule is almost planar and has three planar dimers stabilized by interaction of type CAH Br and CAH O, which form parallel layers connected via several p–p interactions [centroid–centroid distances = 3.958(1) Å]. To provide a view of the non-linear optical behavior of third order of the crystal bromocoumarin in both cases static and dynamic, we calculate the linear polarizability ðaÞ and the second hyperpolarizability ðcÞ using a new supermolecule approach combined with an iterative electrostatic scheme where the neighboring molecules are represented by point charges. The results of calculations of the HOMO and LUMO energies show the occurrence of charge transfer inside the molecule. The computational results of the second (static and dynamics) hyperpolarizabilities show the molecule exhibiting second hyperpolarizability with values different of zero, which implies a third order microscopic behavior.

Citação

CASTRO, Adailton N. et al. Theoretical study on the third-order nonlinear optical properties and structural characterization of 3-Acetyl-6-Bromocoumarin. Chemical Physics Letters, Amsterdam, v. 653, p. 122-130. DOI: 10.1016/j.cplett.2016.04.070. Disponível em: https://www.sciencedirect.com/science/article/pii/S000926141630255X. Acesso em: 13 set. 2023.