Role of direction of charge transfer on the nonlinear optical behavior of pyridine substituted chalcone derivatives

Piperonal chalcone derivative incorporating the pyrazolo[3,4-b]pyridine moiety; crystal structure, spectroscopic characterization and quantum chemical investigations

“…Electron donor and acceptor components result in a considerable change in hyperpolarizability. 9,12,21–24…”

“…Electron donor and acceptor components result in a considerable change in hyperpolarizability. 9,12,[21][22][23][24] Hence, prompted by the above observations and our interest in pyrazolopyridine derivatives, we have focused on the structural properties of a piperonal chalcone derivative incorporating the pyrazolo [3,4-b]pyridine moiety. Apart from XRD, UV-Visible, FT-IR, HRMS, and NMR experimental techniques, conrmation of the stable crystal structure has been based on the results of quantum chemistry such as geometry optimization, Hirshfeld surface analysis, energy framework calculations, frontier molecular orbitals (FMOs) analysis, natural bond orbital (NBO) analysis, and nonlinear optical (NLO) properties of the title compound.…”