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. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Materials Science: Materials in Electronics is the property of Springer Nature and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
