Synthesis, crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbothioamide

Abstract

Abstract The title compound 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazine-carbothioamide was grown by slow evaporation method. The compound was characterized by single crystal X-ray diffraction, Hirshfeld surface analysis and frontier molecular orbital analysis. The crystal belongs to monoclinic system with P21/c space group. The crystal structure is stabilized by N−H···S, N−H···N, and O−H···N hydrogen bonding interactions. The intermolecular interactions of the crystal structure were analyzed using Hirshfeld surface and fingerprint analysis. The frontier molecular orbital energy gap discloses charge transfer interaction involving donor and acceptor groups.