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

Publication Title

Applied Physics A: Materials Science & Processing

Divisions

nanotechnology

Volume

127

Issue

7

Publisher

Springer Verlag (Germany)

Publisher Location

TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY

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