Synthesis, growth and computational studies on vanillin nicotinamide single crystals

Buvaneswari, M. and Santhakumari, R. and Jayasree, R. and Sagadevan, Suresh (2021) Synthesis, growth and computational studies on vanillin nicotinamide single crystals. Applied Physics A: Materials Science & Processing, 127 (7). ISSN 0947-8396, DOI

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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.

Item Type: Article
Uncontrolled Keywords: Crystal growth; Slow evaporation; DFT; Organic material; Solution growth; X-ray diffraction
Subjects: Q Science > QC Physics
Divisions: Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 08 Apr 2022 00:45
Last Modified: 08 Apr 2022 00:45

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