Synthesis, growth and computational studies on vanillin nicotinamide single crystals

• Main Authors: Buvaneswari, M., Santhakumari, R., Jayasree, R., Sagadevan, Suresh
• Format: Article
• Published: Springer Verlag (Germany) 2021
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/26671/

Vanillin nicotinamide (VN) has been grown by the slow evaporation method using ethanol solvent. The structural parameters and crystalline nature occurring in the crystal were analyzed by X-ray diffraction techniques. The functional groups and vibrational modes were analyzed by spectral studies. The optical absorption property of the VN crystal was analyzed using Ultraviolet-visible spectrophotometer. Thermal stability of the grown crystal was performed through thermogravimetric analysis/differential thermal analysis. The Fourier transform infrared spectrum of VN in solid-phase was recorded in order to identify the functional groups. Density functional theory computations were used by B3LYP/6-3-21G (d, P) as a standard basis set to optimize molecular geometry. The highest occupied molecular orbital (HOMO)- lowest-unoccupied molecular orbital (LUMO) energy gap and natural bond orbital of the grown VN crystal were examined using the B3LYP/3-21G (d, p) basis set.