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., Kanmazalp S. D., SERT Y., Dege N., Kamisky W., Ben Nasr C., ...More

JOURNAL OF MOLECULAR STRUCTURE, vol.1332, 2025 (SCI-Expanded, Scopus) identifier 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
  • Ondokuz Mayıs 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 pi-pi 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.