Crystal growth and vibrational spectroscopic studies on the novel nlo active piperazine-1,4-diium 3-phenyl-2-propenoate single crystal by experimental and computational technique

Abstract

An organic nonlinear optical (NLO) single crystal of piperazine-1,4-diium 3-phenyl-2-propenoate (PAPP) is synthesized and delineated by spectroscopic techniques in association with quantum chemical computation. The quantum chemical calculation is performed utilizing density functional theory (DFT) with B3LYP/6-311 G(d,p) basis set. The FT-IR and FT-Raman techniques are adopted to point out the presence of various functional groups in PAPP molecule. The natural bond orbital (NBO), natural charge, molecular electrostatic potential (MEP) and HOMO-LUMO analyses are performed to spot hydrogen bonds and charge transfer interaction present in the molecule. Hole-electron analysis is performed to identify the types of interaction present in the molecule. Interaction region indicator analysis is performed to identify the steric effect, van der Waals force and hydrogen bonds. The optical quality of PAPP single crystal and the band gap energy is found out using UV–visible analysis. The nonlinear optical behaviour of the PAPP molecule is established by evaluating dipole moment, polarizability and hyperpolarizability. The third-order NLO parameters of PAPP crystal are estimated by employing the Z-scan technique.