Synthesis and characterization of a series of lead complexes with (pyrazinyl)benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state

We have synthesized a series of lead complexes with pyrazinyl-4-methylbenzoylhydrazone (HPyz) and different anions as ancillary ligands, namely [Pb(HPyz)Cl2] (1), [Pb(Pyz)(NO2)] (2), [Pb(Pyz)(NO3)(H2O)] (3), [Pb(Pyz)(NO2)0.5(NO3)0.5(H2O)] (4), and [Pb(Pyz)(SCN)(H2O)] (5). These complexes have been characterized by 1H NMR, IR, and X-ray diffraction techniques. All the complexes show a comparable coordination mode of the organic ligand while the supramolecular crystal structure is addressed by the anions and coordinated water molecules when present. In fact, the solid state is characterized by π-stacking interactions between pyrazine and phenyl rings. In particular, inspection of X-ray data reveals dimerization of centrosymmetric related species of these lead complexes via various noncovalent interactions. To assess the nature of these intermolecular interactions, the Hirshfeld surface analysis and DFT calculations, followed by topological analysis of the electron density distribution within the QTAIM approach and NCI analysis, have been carried out for the model structures based on the experimental X-ray diffraction analysis data. The Hirshfeld surface analysis for the X-ray structures reveals that in all cases crystal packing is determined primarily by intermolecular contacts involving hydrogen atoms. The QTAIM analysis of model structures demonstrates the presence of bond critical points for various intermolecular interactions responsible for the supramolecular dimerization of the studied lead complexes in solid state.

Авторы
Mahmoudi Ghodrat1, 2, 3 , Garcia-Santos Isabel4 , Novikov Alexander S. 2, 5, 6 , Kornilov Dmitry A.7 , Fernández-Vazquez Roi4 , Castiñeiras Alfonso4 , Zangrando Ennio8
Издательство
Elsevier B.V.
Язык
Английский
Страницы
114017
Статус
Опубликовано
Год
2025
Организации
  • 1 Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55136-83111, Maragheh, Iran
  • 2 Chemistry Department, Faculty of Engineering and Natural Sciences, Istinye University, Sarıyer, Istanbul 34396, Turkey
  • 3 Department of Technical Sciences, Western Caspian University, Baku, Azerbaijan
  • 4 Departamento de Química Inorgánica, Facultad de Farmacia, Universidad de Santiago de Compostela, E-15782 Santiago de Compostela, Spain
  • 5 Institute of Chemistry, Saint Petersburg State University, Universitetskaya Nab. 7/9, Saint Petersburg 199034, Russian Federation
  • 6 Research Institute of Chemistry, Peoples’ Friendship University of Russia (RUDN University), Miklukho-Maklaya St. 6, Moscow 117198, Russian Federation
  • 7 Institute of Chemistry and Protection in Emergency Situations, Ufa University of Science and Technology, Zaki Validi St. 32, Ufa 450076, Russian Federation
  • 8 Department of Chemical and Pharmaceutical Sciences, University of Trieste, Via L. Giorgieri 1, 34127 Trieste, Italy
Цитировать
Поделиться

Другие записи