Synthesis, growth and computational studies on vanillin nicotinamide single crystals
Document Type
Article
Publication Date
7-1-2021
Abstract
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.
Keywords
Crystal growth, Slow evaporation, DFT, Organic material, Solution growth, X-ray diffraction
Divisions
nanotechnology
Publication Title
Applied Physics A: Materials Science & Processing
Volume
127
Issue
7
Publisher
Springer Verlag (Germany)
Publisher Location
TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY