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Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine

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Abstract

The title compound is synthesized, and characterized by spectroscopic and XRD methods. The compound crystallizes in the orthorhombic crystal system with the space group P212121. The structure exhibits C–H⋯N intermolecular interaction and π⋯π interactions. Hirshfeld surface analysis was performed to determine the individual contributions of intermolecular contacts to the crystal packing. The structural and electronic properties of the molecule were investigated by density functional theory method with B3LYP hybrid functional. Intramolecular interactions involved in the crystal structure was analyzed through topological atom-in-molecules analysis and noncovalent interactions method. Molecular electrostatic potential surface shows the chemical reactive regions around the nitrogen and hydrogen atoms.

Graphical Abstract

The article presents the characterization of synthesized compound by single crystal X-ray diffraction method. Atom-in-molecules analysis and noncovalent interactions Intramolecular interactions involved in the crystal structure were analyzed by DFT method.

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Acknowledgements

Akhileshwari P. thanks to DST-KSTePS, Government of Karnataka, Bengaluru. Thanks to SAIF, IIT Madras, Chennai.

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Authors and Affiliations

  1. Department of Studies in Physics, University of Mysore, Manasagangotri, Mysuru, 570 006, India

    P. Akhileshwari & M. A. Sridhar

  2. Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysuru, 570 006, India

    K. R. Kiran & M. P. Sadashiva

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  1. P. Akhileshwari
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  2. K. R. Kiran
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  3. M. A. Sridhar
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  4. M. P. Sadashiva
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Contributions

All authors have contributed in preparation of the manuscript. PA: Conceptualization and Interpretation of the data, visualization, methodology, and writing-original draft of the manuscript. KRK: Synthesis and spectroscopic characterization. MAS: Investigation, supervision, and approval of the final version of the manuscript.

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Correspondence to M. A. Sridhar.

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Akhileshwari, P., Kiran, K.R., Sridhar, M.A. et al. Crystal Structure Characterization, Interaction Energy Analysis and DFT Studies of 3-(4-Chlorophenyl)-N-phenylquinoxalin-2-amine. J Chem Crystallogr 53, 185–196 (2023). https://doi.org/10.1007/s10870-022-00959-9

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