Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Leite, Idney Resplandes Brandão; Franco, Leandro Rezende; Fonseca, Tertius Lima da; Castro, Marcos Antônio de; Georg, Herbert de Castro

Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes

Data

2017

Autores

Leite, Idney Resplandes Brandão

Franco, Leandro Rezende

Fonseca, Tertius Lima da

Castro, Marcos Antônio de

Georg, Herbert de Castro

Resumo

We investigated the first electronic hyperpolarizability of a typical merocyanine dye in several solvents in a wide range of dielectric constants. The equilibrium geometry of the molecule was obtained in each solvent by employing an optimization technique allied to atomistic simulations. The results confirm, for the first time with a realistic model of the molecular environment, the relationship between the first electronic hyperpolarizability (β) and the bond length alternation (BLA) coordinate, with a maximum value of β for intermediate positive BLA and a vanishing β when the BLA goes to zero.

Citação

BRANDÃO, Idney et al. Confirming the relationship between first hyperpolarizability and the bond length alternation coordinate for merocyanine dyes. Chemical Physics Letters, Amsterdam, v. 146, n. 22, e 224505, 2017. DOI: 10.1063/1.4985672. Disponível em: https://pubs.aip.org/aip/jcp/article/146/22/224505/595263/Confirming-the-relationship-between-first. Acesso em: 1 mar. 2024.