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Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of
Palaniyappan Sivajeyanthi1, Bellarmin Edison1, Kasthuri Balasubramani1
1Department of Chemistry, Government Arts College (Autonomous), Thanthonimalai, Karur 639 005, Tamil Nadu, India.
Abstract:
The mol-ecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features inter-molecular N-H⋯O, C-H⋯O, O-H⋯O and O-H⋯N hydrogen-bonding inter-actions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.