Vol. 24 No. 2 (2025): Mapana Journal of Sciences
Research Articles

Synthesis, Structural Characterization, and Quantum Chemical Analysis of (E)-2-(1-(4-Bromophenyl)ethylidene)hydrazinecarbothioamide: A Potential Candidate for Biological Applications

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  • R. R. Saravanan,
  • M. Karthika,
  • H. Aafiya Shameem,
  • R. Mendoza Meroño
R. R. Saravanan
Department of Physics, Bon Secours College for Women (Autonomous) (Affiliated to Bharathidasan University, Tiruchirappalli), Thanjavur, Tamil Nadu, India
M. Karthika
Department of Physics, Bon Secours College for Women (Autonomous) (Affiliated to Bharathidasan University, Tiruchirappalli), Thanjavur, Tamil Nadu
H. Aafiya Shameem
Department of Physics, Bon Secours College for Women (Autonomous) (Affiliated to Bharathidasan University, Tiruchirappalli), Thanjavur, Tamil Nadu, India
R. Mendoza Meroño
Faculty of Chemistry, Department of Physical and Analytical Chemistry, University Oviedo, C/ Julian Claveria, 8, 33006 Oviedo, Asturias, Spain
DOI: https://doi.org/10.12723/mjs.73.2

Published 2025-07-22

Keywords

  • EBEHC,
  • HMG-CoA,
  • Hirshfeld Surface Analysis,
  • FT-IR,
  • FT-Raman

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Creative Commons License

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Abstract

This study reports the synthesis, structural characterisati- on, and computational analysis of a novel compound, (E)-2-(1-(4-bromophenyl)ethylidene)hydrazine (EBEHC), synthesised via condensation of 1-(4-bromophenyl)ethano ne and thiosemicarbazide in methanol. Yellow single crystals were obtained through recrystallisation. Single-crystal X-ray diffraction revealed that EBEHC crystallises in a monoclinic system (space group P21/c), with a unit cell volume of 1103.56 ų. Experimental and DFT-calculated geometries showed a strong correlation, with bond length and angle deviations within 0.02 Å and 3°, respectively. Conformational analysis identified R1(a) as the most stable conformer (energy: -9147715.587 kJ/mol), while R2(b) was the least stable (ΔE: +2874.87 kJ/mol). FT-IR and DFT analyses confirmed N–H stretching near 3444 cm⁻¹ and C–Br vibrations near 445 cm⁻¹. Hirshfeld surface analysis revealed significant intermolecular interactions—hydrogen bonding (45.2%) and halogen contacts (19.4%). Molecular docking indicated favourable binding with cholesterol-reducing targets, suggesting potential anti-cholesterol properties. These findings highlight EBEHC’s promising structural, spectroscopic, and biological characteristics for future therapeutic applications.

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