Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications

S. Vasuki; R.T. Karunakaran; G. Shanmugam

doi:10.1515/zpch-2016-0848

Article

Spectroscopic, Quantum Chemical, Physical and Antioxidant Studies on 2-Amino 4-Picolinium 4-Nitrobenzoate – An Organic Crystal for Nonlinear Optical and Biological Applications

S. Vasuki , R.T. Karunakaran and G. Shanmugam

Published/Copyright: October 8, 2016

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From the journal Zeitschrift für Physikalische Chemie Volume 230 Issue 12

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.

Keywords: crystal growth; DFT calculations; nonlinear optics; organic compound; spectroscopic studies

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Received: 2016-7-6

Accepted: 2016-8-29

Published Online: 2016-10-8

Published in Print: 2016-12-1

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Articles in the same Issue

https://doi.org/10.1515/zpch-2016-0848

Keywords for this article

crystal growth; DFT calculations; nonlinear optics; organic compound; spectroscopic studies