Experimental and theoretical studies on 4-hydroxy-3-methoxybenzaldehyde nicotinamide organic co-crystal for third harmonic nonlinear optical applications

Abstract

The organic co-crystal 4-hydroxy-3-methoxybenzaldehyde (vanillin) nicotinamide (4H3MN) has been grown by slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occuring in the co-crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The transparency, cut-off wavelength, and emission property were analyzed using UV–Vis spectrophotometer and PL studies. Thermal stability and hardness behavior were analyzed. The Z-scan technique was used to analyze the third harmonic NLO properties of the grown material. Density functional theory (DFT) computations were used by B3LYP/6-311++ G (d,P) as a standard basis set to optimize molecular geometry. The charge transfer properties of the grown 4H3MN co-crystal were analyzed by frontier molecular orbital analysis. The mulliken charge and molecular electrostatic potential of the present molecule were theoretically analyzed. The polarizability and first-order hyperpolarizability of 4H3MN molecule has obtained values 3.837 × 10–23 esu and 2.19 × 10–29 esu, respectively.