2024-03-072024-03-072022BRANDÃO, Idney et al. Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution. Chemical Physics Letters, Amsterdam, v. 796, e 139549, 2022. DOI: 10.1016/j.cplett.2022.139549. Disponível em: https://www.sciencedirect.com/science/article/pii/S0009261422002160. Acesso em: 1 mar. 2024.e- 1873-44480009-2614https://www.sciencedirect.com/science/article/pii/S0009261422002160The second electronic hyperpolarizability (γ) of the phenol blue (PB) in several solvents in a wide range of dielectric constants is investigated using the Density Functional Theory. The performance of hybrid functionals, with and without long-range correction, is addressed by comparison to Hartree-Fock calculations. Among the employed exchange–correlation functionals, the LC-BLYP functional is suitable for describing the behavior of γ in solution. LC-BLYP results indicate a clear relationship between the second hyperpolarizability and the bond length alternation (BLA) coordinate for PB in solution, in agreement with experiment.engAcesso RestritoArtigo10.1016/j.cplett.2022.139549