Version 1
: Received: 14 August 2024 / Approved: 14 August 2024 / Online: 15 August 2024 (08:55:46 CEST)
How to cite:
Dutta, K. K.; Sharma, P.; Banik, S.; Gomila, R. M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M. K. Unusual Metal-Organic Multicomponent Ni(II) and Mononuclear Zn(II) Compounds Involving Pyridine Dicarboxylates: Supamolecular Assemblies and Theoretical Studies. Preprints2024, 2024081099. https://doi.org/10.20944/preprints202408.1099.v1
Dutta, K. K.; Sharma, P.; Banik, S.; Gomila, R. M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M. K. Unusual Metal-Organic Multicomponent Ni(II) and Mononuclear Zn(II) Compounds Involving Pyridine Dicarboxylates: Supamolecular Assemblies and Theoretical Studies. Preprints 2024, 2024081099. https://doi.org/10.20944/preprints202408.1099.v1
Dutta, K. K.; Sharma, P.; Banik, S.; Gomila, R. M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M. K. Unusual Metal-Organic Multicomponent Ni(II) and Mononuclear Zn(II) Compounds Involving Pyridine Dicarboxylates: Supamolecular Assemblies and Theoretical Studies. Preprints2024, 2024081099. https://doi.org/10.20944/preprints202408.1099.v1
APA Style
Dutta, K. K., Sharma, P., Banik, S., Gomila, R. M., Frontera, A., Barceló-Oliver, M., & Bhattacharyya, M. K. (2024). Unusual Metal-Organic Multicomponent Ni(II) and Mononuclear Zn(II) Compounds Involving Pyridine Dicarboxylates: Supamolecular Assemblies and Theoretical Studies. Preprints. https://doi.org/10.20944/preprints202408.1099.v1
Chicago/Turabian Style
Dutta, K. K., Miquel Barceló-Oliver and Manjit K. Bhattacharyya. 2024 "Unusual Metal-Organic Multicomponent Ni(II) and Mononuclear Zn(II) Compounds Involving Pyridine Dicarboxylates: Supamolecular Assemblies and Theoretical Studies" Preprints. https://doi.org/10.20944/preprints202408.1099.v1
Abstract
Herein, we have reported the synthesis and characterization [single crystal X-ray diffraction technique, spectroscopic etc.] of two new Ni(II) and Zn(II) coordination compounds viz. [Ni(2,6-PDC)2]2[Ni(en)2(H2O)2]2[Ni(en)(H2O)4]·4H2O (1) and [Zn(2,6-PDC)(Hdmpz)2] (2) (where, 2,6-PDC = 2,6-pyridinedicarboxylate, en = ethylene-1,2-diamine, Hdmpz = 3,5-dimethyl pyrazole). Compound 1 is found to crystallize as a multicomponent Ni(II) compound with five discrete complex moieties; whereas, compound 2 is a mononuclear compound of Zn(II). Deep analysis of the crystal structure of compound 1 unfolds unusual dual enclathration of guest complex cationic moieties within the supramolecular host cavity stabilized by anion‒π, π-stacking, N‒H⋯O, C‒H⋯O and O‒H⋯O hydrogen bonding interactions. Interestingly, further enclathration of a complex cationic moiety is observed within another supramolecular host cavity formed involving anionic complex moieties and lattice water molecules in 1. Again, the crystal structure of compound 2 is stabilized by the presence of unconventional C‒H⋯π(chelate ring) interactions along with C‒H⋯O, C‒H⋯N hydrogen bonding, π-stacking, C‒H⋯π(pyridyl) interactions. These non-covalent interactions have been further studied theoretically using density functional theory (DFT) calculations, molecular electrostatic potential (MEP) surfaces, non-covalent interaction (NCI) plot index and quantum theory of atoms in molecules (QTAIM) computational tools. The computational study displays that π-stacking or H-bonds greatly tune the directionality of compound 1 although non-directional electrostatic forces dominate energetically. For compound 2, combined QTAIM/NCI plot analysis confirms the presence of unconventional C‒H⋯π(chelate ring) interaction along with other weak interactions obtained from the crystal structure analysis. Further, the individual energy contributions of these weak yet significant non-covalent interactions have also been determined computationally.
Chemistry and Materials Science, Inorganic and Nuclear Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
