Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses

Al-Wahaibi, Lamya H; Gudimetla, Seetha Rama Sastry; Blacque, Olivier; El-Emam, Ali A; Percino, M Judith; Thamotharan, Subbiah

doi:10.1016/j.molstruc.2024.138822

Citations

Citation copied

Al-Wahaibi, L. H., Gudimetla, S. R. S., Blacque, O., El-Emam, A. A., Percino, M. J., & Thamotharan, S. (2024). Interplay of weak noncovalent interactions in (E)-4-chloro-N’-(thiophen-2-ylmethylene)benzohydrazide: Insights from Hirshfeld surface, PIXEL energy and QTAIM analyses. Journal of Molecular Structure THEOCHEM, 1315, 138822. https://doi.org/10.1016/j.molstruc.2024.138822

Abstract

A newly synthesized compound, (E)-4-chloro-N'-(thiophen-2-ylmethylene)benzohydrazide, has undergone characterization through NMR and single crystal X-ray diffraction techniques. By leveraging the Cambridge Structural Database (CSD), closely related structures to the title compound were identified and compared in terms of conformation to elucidate the substitution effect. Furthermore, Hirshfeld surface analysis and the assessment of the relative contribution of various intermolecular interactions shed light on the impact of substitutio