Spectroscopic (FT-IR, UV-Vis), first-order hyperpolarizability, HOMO and LUMO analysis ofN-phenylpyrazine-۲-carboxamide ligand Derivatives by density functional methods

In the present work, a theoretical study was carried out to study the molecular structure and FMO forN-(۲-ethoxyphenyl)pyrazine-۲-carboxamide (HL) in density functional theory (DFT) using B۳LYP (Becke-۳−Lee−Yang−Parr) functional and ۶-۳۱۱+G(d,p) basis set. Time-dependent DFT (TD-DFT) to study the UV−vis hasbeen performed absorption behavior. Hirshfeld calculations were used to quantitatively analyze the differentintermolecular interactions in the crystal structure of the ligand.

کلیدواژه ها:

Carboxamide DFT ، Mulliken ، B۳LYP