QSAR Studies and Structure Property/Activity Relationships Applied in Pyrazine Derivatives as Antiproliferative Agents Against the BGC823.

Electronic structures, the effect of the substitution, structure physicochemical property/activity relationships and drug-likeness applied in pyrazine derivatives, have been studied at ab initio (HF, MP2) and B3LYP/DFT (density functional theory) levels. In the paper, the calculated values, i.e.

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.

A multifunctional organometallic switch with carbon-rich ruthenium and diarylethene units.

The perturbation of a dithienylethene system by a ruthenium carbon-rich system, and vice versa, was used to reach a unique and sophisticated light- and electro-triggered multifunctional switch featuring multicolor electrochromism, electrocyclization at remarkably low voltage, and photo/electro tuning of electronic communication.