Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications
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S. Vasuki
und
G. Shanmugam
Abstract
The title compound, 2-amino 4-picolinium 4-nitrobenzoate (2A4PNB), has been identified as a nonlinear optical material and its good quality single crystals were grown from methanol solution. It crystallizes in monoclinic system with the non-centro symmetric space group Pc. Its structure and chemical compositions were confirmed by the X-ray diffraction and microanalysis studies, respectively. FTIR, UV-Visible-NIR, NMR and photoluminescence (PL) spectra have been recorded and extensive spectroscopic investigations have been carried out. The grown crystals have been subjected to micro hardness and photoconductivity studies to explore its physico chemical properties. The free radical scavenging activity of the complex has been determined against DPPH and H2O2 radicals. In addition, the quantum chemical studies were performed on the isolated 2A4PNB molecule using DFT calculations at the B3LYP/6-311++G (d,p) basis set.
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©2016 Walter de Gruyter GmbH, Berlin/Boston
Artikel in diesem Heft
- Frontmatter
- Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications
- Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
- A Green Approach to the Synthesis of Reduced Graphene Oxide using Sodium Humate
- Sintered Carbon Nanomaterials: Structural Change and Adsorption Properties
- Sonochemical Synthesis of Nanostructured ZnO/Ag Composites in an Ionic Liquid
- Preparation and Characterization of Al2O3 Doped TiO2 Nanocomposites Prepared from Simple Sol-Gel Method
- Solvation of Some Tetraalkylammonium Salts Investigated Conductometrically and Viscometrically in Binary Mixtures of Acetonitrile + Methanol at 298.15 K
- Volumetric, Ultrasonic and Viscometric Studies of Aspirin in the Presence of 1-Octyl-3-Methylimidazolium Bromide Ionic Liquid in Acetonitrile Solutions at T=(288.15–318.15) K
Artikel in diesem Heft
- Frontmatter
- Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications
- Density Functional Theory Calculations, Spectroscopic (FT-IR, FT-RAMAN), Frontier Molecular Orbital, Molecular Electrostatic Potential Analysis of 5-Fluoro-2-Methylbenzaldehyde
- A Green Approach to the Synthesis of Reduced Graphene Oxide using Sodium Humate
- Sintered Carbon Nanomaterials: Structural Change and Adsorption Properties
- Sonochemical Synthesis of Nanostructured ZnO/Ag Composites in an Ionic Liquid
- Preparation and Characterization of Al2O3 Doped TiO2 Nanocomposites Prepared from Simple Sol-Gel Method
- Solvation of Some Tetraalkylammonium Salts Investigated Conductometrically and Viscometrically in Binary Mixtures of Acetonitrile + Methanol at 298.15 K
- Volumetric, Ultrasonic and Viscometric Studies of Aspirin in the Presence of 1-Octyl-3-Methylimidazolium Bromide Ionic Liquid in Acetonitrile Solutions at T=(288.15–318.15) K
