Work

Crystal structure, Hirshfeld surface analysis and DFT studies of 4-amino- N ′-[(1 E )-1-(3-hydroxyphenyl)ethylidene]benzohydrazide

Year: 2025

Type: article

Abstract: ), the aniline and phenol rings form a dihedral angle of 62.1 (1)°. Inter-molecular N-H⋯O and O-H⋯O hydrogen bonds lead to the formation of sheets extending parallel to (010). Inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter-actions contribute most to the crystal packing (42.2%). The mol-ecular structure was optimized by density functional theory (DFT) at the B3LYP/6-31 G(d,p) level and was compared with the experimentally determined mol-ecular structure in the solid state.

Source: Acta Crystallographica Section E Crystallographic Communications

DOI: 10.1107/s205698902500297x

Authors: Subramani Uma Maheswari, Srinivasan Senthilkumar, Sivashanmugam Selvanayagam

Institution: Annamalai University

Language: English

Topic: Crystal structures of chemical compounds

Subfield: Inorganic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $500

OpenAlex ID: W4409242356