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.

A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.

The density functional theory method using the B3LYP/6-31G(d,p) level of theory was used to perform isoenergetic maps in order to determine the lower energy conformers of four disaccharides constituting alginic acids, which are based on β-D-mannuronic (M) and α-L-guluronic acid (G), called MM, GG, MG, and GM. The preferred structures are combined to monovalent (Li, Na, and K) cations and further fully optimized, and an isoenergetic map corresponding to the complex (MG, 2Na) was performed. Then, the reactivity of MG complexes with mono- and bivalent cations was studied using the global nucleophilic index.