Crystal structure, DFT and Hirshfeld surface analysis of (E)-N′-[(1-chloro-3,4-dihydronaphthalen-2-yl)methylidene]benzohydrazide monohydrate

Abstract

In the title compound, C18H15ClN2O·H2O, a benzohydrazide derivative, the dihedral angle between the mean plane of the dihydronaphthalene ring system and the phenyl ring is 17.1 (2)°. In the crystal, O—H...O, N—H...O and C—H...O hydrogen bonds link the benzohydrazide and water molecules, forming a layer parallel to the bc plane. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (45.7%) and H...C/C...H (20.2%) contacts.

DFT-Computational Modeling and TiberCAD Frameworks for Photovoltaic Performance Investigation of Copper-Based 2D Hybrid Perovskite Solar Absorbers

“…3D-Hirshfeld surface (HS) and 2D-fingerprint plot analyses have proven to be effective tools in determining the nature of intra- and intermolecular interaction in the crystalline form of the studied compound, utilizing well-defined color codes. − These analyses not only provide insights into the nature of interactions, but also efficiently represent the interaction sites where charge transfer between the two systems occurs. − …”

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“…The stability and the chemical reactivity of bioactive compounds can be explained extensively via HOMO and LUMO orbitals and their energies [38] . Generally, a high value of E HOMO is related to the electron donor ability of the molecule [63] , while a higher value of the E LUMO is related to the molecule ability to accept electrons [64] . Fig.…”