Brandao, Idney published the artcileDensity functional theory investigation of the second hyperpolarizability of the phenol blue in solution, Computed Properties of 123-39-7, the main research area is second electronic hyperpolarizability phenol blue polar solvent DFT.
The second electronic hyperpolarizability (γ) of the phenol blue (PB) in several solvents in a wide range of dielec. constants is investigated using the D. 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
Chemical Physics Letters published new progress about Exchange-correlation potential. 123-39-7 belongs to class amides-buliding-blocks, name is N-Methylformamide, and the molecular formula is C2H5NO, Computed Properties of 123-39-7.
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics