Theoretical study of the Tetraaminelithium and Tetraaminesodium molecules complexed with H, Li and Na anions: static and dynamic NLO parameters.

Context: This work focuses on the study of six molecules composed of the TetraAmineLithium (TALi) and TetraAmineSodium (TANa) structures linked with the anions H, Li and Na. The NLO results obtained by these calculations showed significant values of static first hyperpolarizabilities (β) ranging from 8.74 * 10 to 691.

Characteristics of new pyrrolic derivatives and their oligomers using DFT and TD-DFT calculations.

Context: This article is based on the study of pyrrolic derivatives and their oligomers. Knowing that, pyrrolic derivatives are widely studied on an industrial scale. The aim of this work is to find pyrrolic derivatives having the same physicochemical characteristics such as the pyrrolic edifice.

Theoretical study by DFT of organometallic complexes based on metallocenes active in NLO.

This study is based on the valuation of a few model molecules. The objective of this research is focused on linear optical (LO) and nonlinear optical (NLO) enhancement of five organometallic molecules based on different metallocenes. These molecules were subjected to several calculations by different long-range functionals CAM-B3LYP, LC-BLYP, LC-wPBE, wB97X, M11, and the following three Minnesota functionals: M06-2X and M08-HX in comparison with the MP2 approach.

Performance of Hybrid DFT Compared to MP2 Methods in Calculating Nonlinear Optical Properties of Divinylpyrene Derivative Molecules.

A series of divinyl-pyrene derivatives of the form D-vinyl-pyrene-vinyl-A, in which D corresponds to an electron donor group and A to an electron acceptor group, were studied in this work. The first purpose was to determine the optimal HF % exchange as incorporated in a range of hybrid functionals (M06HF, M062X, M06L, CAM-B3LYP, PBE0, BMK, and B3LYP) capable to produce, reliably and as close as possible to those obtained from MP2 calculations, NLO parameters and, in particular, first-order static hyperpolarizabilities. The CAM-B3LYP functional was revealed to be the most suitable one.