Synthesis, growth, structural, thermal, third order nonlinear and computational studies of organic single crystal: 2-Amino-4-picolinium 2-chloro-4-nitrobenzoate

Ramesh, K S and Saravanabhavan, M and Rajkumar, M and Edison, D and Sekar, M and Muhammad, Shabbir and Al-Sehemi, Abdullah G (2019) Synthesis, growth, structural, thermal, third order nonlinear and computational studies of organic single crystal: 2-Amino-4-picolinium 2-chloro-4-nitrobenzoate. In: OPTICAL MATERIALS, 96 .

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Abstract

Novel organic third-order nonlinear optical material, 2-Amino-4-picolinium-2-chloro-4-nitrobenzoate (2A4P2C4N) was synthesized and grown into single crystal by slow solvent evaporation method at room temperature. Single crystal X-ray diffraction analysis reveals that the title compound crystallizes in monoclinic crystal system with a centrosymmetric space group of P2(1)/n. From UV-Visible spectrum, the optical transparency and band gap were determined. Thermal stability of the title material was established by thermogravimetry (TG) and differential thermal analysis (DTA) analyses. The third-order nonlinear susceptibility was determined experimentally and it was found to be 2.56 x 10(-8) esu. The quantum chemical calculations were performed to analyze Hirshfeld surface, electrostatic potential, HOMO-LUMO and global quantum chemical reactivity descriptors of the titled molecule at B3LYP/6-311 + + G (d,p) level of theory. A comparative analysis computationally calculated showed that the < gamma > amplitude for 2A4P2C4N molecule was found to be three 3 times greater than that of compared para-Nitroaniline (p-NA).

Item Type:	Journal Article
Publication:	OPTICAL MATERIALS
Publisher:	ELSEVIER
Additional Information:	copy right of this article belong to ELSEVIER
Keywords:	Nonlinear optical property; Crystal structure; Crystal growth; Density functional theory; Hirschfield analysis
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	12 Dec 2019 07:31
Last Modified:	12 Dec 2019 07:31
URI:	http://eprints.iisc.ac.in/id/eprint/64070

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