Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 2,6-bis(1-benzyl-1H-benzo[d]imidazol-2-yl)pyridine

Synthesis and structural studies of amino amide salts derived from 2-(aminomethyl)benzimidazole and α-amino acids

“…For this reason, the presence of water and solvent molecules promotes the stability of the supramolecular structures of -salts. In addition, in all cases, bands from C=N and N=C-C are present at 1621-1631 cm -1 and 1468-1497 cm -1 , respectively [37,40,45]. These results are in agreement with the vibrational spectra and the results of crystallographic studies.…”

Molecular structure, FT-IR, FT-Raman, NBO, HOMO and LUMO, MEP, NLO and molecular docking study of 2-[(E)-2-(2-bromophenyl)ethenyl]quinoline-6-carboxylic acid

“…Quinoline posses non-centro symmetry and hence they are used in the synthesis of molecules having non-linear optical responses [16,17]. They are widely used in electrochemical sensing [18] and optical switching devices [19]. In the present work, IR and Raman spectra of the title compound are reported both experimentally and theoretically.…”

A novel one-pot synthesis of heterocyclic compound (4-benzoyl-5-phenyl-2-(pyridin-2-yl)-3,3a-dihydropyrazolo[1,5-c]pyrimidin-7(6H)-one): Structural (X-ray and DFT) and spectroscopic (FT-IR, NMR, UV-Vis and Mass) characterization Studies

“…In previous studies, the non-linear effects of some organic molecules were theoretically examined [33][34][35][36][37][38]. In here, the linear polarizability (a tot ) and first-order hyperpolarizability (b tot ) of the title compound were calculated at the B3LYP/6-31G+(d, p) level.…”