Elucidation of structure, spectroscopic investigation, and computational studies of a new Zn(II) complex with a theophylline-based ligand: Insights from XRD, IR, UV, PL, DFT, and molecular docking

Nbili W., Demir Kanmazalp S., SERT Y., Dege N., Kamisky W., Nasr C. B., ...More

Journal of Molecular Structure, vol.1332, 2025 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1332
  • Publication Date: 2025
  • Doi Number: 10.1016/j.molstruc.2025.141673
  • Journal Name: Journal of Molecular Structure
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, Compendex, INSPEC
  • Keywords: Crystallography, DFT descriptors, Metal complex, Molecular docking, Photoluminescence
  • Yozgat Bozok University Affiliated: Yes

Abstract

The present work is focused on the crystal structure, spectroscopic Investigation, and computational studies of a new [Zn(C₇H₇N₄O₂)₂(H₂O)₄] complex. The crystal structure has been determined using single crystal X-ray diffraction analysis. Hydrogen bonds and π–π stacking interactions ensure the structure cohesion. This compound is characterized by IR, UV and photoluminescence spectroscopy. The frontier (HOMO and LUMO) and molecular electrostatic potential (MEP) analyses of the molecule in focus were calculated. In addition, the ligand molecule and its likely target Adenosine A1 PDB: 5N2S receptor was also calculated with Autodock Vina. Using Hirshfeld surface analysis, it was determined that a number of intermolecular interactions stabilized the solid-state assembly.