Copyright (c) 2026 C. Kohila Sivakumar, G. Dineshkumar Dinesh, Dr., Dr.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Synthesis, Crystal Structure, Spectroscopic and Computational Studies of a New Organic Crystal: Quinoxaline: 3,5-Dichloro-2-hydroxybenzoic Acid
Corresponding Author(s) : G. Dinesh Kumar
Asian Journal of Chemistry,
Vol. 38 No. 4 (2026): Vol 38 Issue 4, 2026
Abstract
A new molecular cocrystal of quinoxaline with 3,5-dichloro-2-hydroxybenzoic acid (QODCS) was synthesised by slow evaporation technique and its structural, spectral, thermal and nonlinear optical properties were studied. Single crystal X-ray diffraction revealed that the crystal belongs to the triclinic system with P-1 space group and is stabilised by hydrogen bonding and π···π interactions. FT-IR and UV–Vis analyses confirmed the formation of the cocrystal and the presence of conjugated systems. Thermal analysis showed that the material is stable up to 286 ºC with single-stage decomposition. Hirshfeld surface and NBO analyses indicated strong intermolecular interactions and effective charge transfer within the system. Theoretical UV studies supported π-electron delocalisation through HOMO–LUMO transitions. The crystal exhibited enhanced dipole moment and significant hyperpolarizability values, indicating strong nonlinear optical behaviour.
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D.S. Chemla and J. Zyss, Nonlinear Optical Properties of Organic Molecules and Crystals, Academic Press, vols. 1 & 2 (1987).
B. Champagne, E.A. Perpète, D. Jacquemin, S.J.A. van Gisbergen, E.-J. Baerends, C. Soubra-Ghaoui, K.A. Robins and B. Kirtman, J. Phys. Chem. A, 104, 4755 (2000); https://doi.org/10.1021/jp993839d
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