Synthesis, crystal structures, spectroscopy, and quantum chemical studies on the 4-dimethylaminopyridinium-2,4-dinitrophenolate: an organic NLO material for optoelectronics.

Context: In this work, the 4-dimethylaminopyridinium-2,4-dinitrophenolate (4DMAP + 2,4DNP) by slow evaporation solution growth method has been presented. The Fourier transform infrared (FT-IR) (4000-400 cm) and FT-Raman (4000-50 cm) spectra were recorded for the grown crystal.

Methods: The computational calculation has been carried out with density functional theory (DFT) in ground state with Gaussian program package.