Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex

Hema, M. K. and García-Santos, Isabel and Castiñeiras, Alfonso and Mehrabian, Masood and Zangrando, Ennio and Ramalingam, R. Jyothi and Ramakrishna, B. N. and Lokanath, N. K. and Karthik, C. S. and Mahmoudi, Ghodrat (2023) Cg…Cg interactions driven 1D polymeric chains bridged by lattice solvents in N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex. Journal of Molecular Structure, 1294 (136420). ISSN 00222860

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Abstract

This study will shed light on the non-covalent interactions present in the N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex (L)Pb(CH3OH)(H2O)2 and their significance in the context of crystal packing and material properties. The complex was synthesized and characterized using single crystal X-ray structural analysis, providing valuable insights into its molecular structure. Our focus was on analyzing the non-covalent interactions in the crystal structure, where these interactions played a crucial role in the formation of one-dimensional network chains observed in the crystal. To quantitatively analyze these interactions, we employed Hirshfeld surfaces analysis. Furthermore, we performed density functional theory computational studies to calculate the molecular geometry and global reactive parameters, allowing us to gain a better understanding of the properties of the novel molecule. The molecular electrostatic potential was plotted to visualize the charge distribution and identify the electrophilic and nucleophilic sites in the molecule. Finally, we explored the non-covalent interactions and electron charge density distribution using the QTAM and NCI models, providing further insights into the complex's behavior. This study contributes to the understanding of non-covalent interactions in the context of crystal growth and design, and expands the knowledge of the structural and electronic properties of the N3-(2-pyridoyl)-4-pyridinecarboxamidrazone Pb(II) complex. © 2023

Item Type:	Article
Additional Information:	Cited by: 4
Uncontrolled Keywords:	Complex networks; Computation theory; Computational geometry; Crystal structure; Density functional theory; Electronic properties; Lead compounds; Molecular structure; Molecules; Crystal material; Crystal packings; Crystals structures; Hydrazones; Non-covalent interaction; One-dimensional networks; Pb(II) complex; Polymeric chain; Synthesised; X ray structural analysis; Single crystals
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Mr Umendra uom
Date Deposited:	26 Nov 2025 10:07
Last Modified:	26 Nov 2025 10:07
URI:	http://eprints.uni-mysore.ac.in/id/eprint/18066

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