Synthesis, growth and computational studies on vanillin nicotinamide single crystals

被引：10

作者：

Buvaneswari, M. ^{[1
]}

Santhakumari, R. ^{[1
]}

Jayasree, R. ^{[1
,2
]}

Sagadevan, Suresh ^{[3
]}

机构：

[1] Govt Arts Coll Women Autonomous, Dept Phys, Pudukkottai 622001, Tamil Nadu, India

[2] Srimad Andavan Arts & Sci Coll Autonomous, Dept Phys, Tiruchirappalli 620005, Tamil Nadu, India

[3] Univ Malaya, Nanotechnol & Catalysis Res Ctr, Kuala Lumpur 50603, Malaysia

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2021年 / 127卷 / 07期

关键词：

Crystal growth; Slow evaporation; DFT; Organic material; Solution growth; X-ray diffraction; L-CYSTEINE; ACID; COMPLEXES;

D O I：

10.1007/s00339-021-04691-7

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：10

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