Structure of 5-benzoyl-4-phenyl-2-chloropyrimidine studied by X-ray diffraction, DFT calculations, NMR and FT-IR spectra

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.…”