Version 1
: Received: 16 April 2024 / Approved: 16 April 2024 / Online: 16 April 2024 (10:54:52 CEST)
How to cite:
Boro, M.; Banik, S.; Gomila, R.M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M.K. Supramolecular Assemblies in Mn(II) and Zn(II) Metal-Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies. Preprints2024, 2024041039. https://doi.org/10.20944/preprints202404.1039.v1
Boro, M.; Banik, S.; Gomila, R.M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M.K. Supramolecular Assemblies in Mn(II) and Zn(II) Metal-Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies. Preprints 2024, 2024041039. https://doi.org/10.20944/preprints202404.1039.v1
Boro, M.; Banik, S.; Gomila, R.M.; Frontera, A.; Barceló-Oliver, M.; Bhattacharyya, M.K. Supramolecular Assemblies in Mn(II) and Zn(II) Metal-Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies. Preprints2024, 2024041039. https://doi.org/10.20944/preprints202404.1039.v1
APA Style
Boro, M., Banik, S., Gomila, R.M., Frontera, A., Barceló-Oliver, M., & Bhattacharyya, M.K. (2024). Supramolecular Assemblies in Mn(II) and Zn(II) Metal-Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies. Preprints. https://doi.org/10.20944/preprints202404.1039.v1
Chicago/Turabian Style
Boro, M., Miquel Barceló-Oliver and Manjit K. Bhattacharyya. 2024 "Supramolecular Assemblies in Mn(II) and Zn(II) Metal-Organic Compounds Involving Phenanthroline and Benzoate: Experimental and Theoretical Studies" Preprints. https://doi.org/10.20944/preprints202404.1039.v1
Abstract
Two new Mn(II) and Zn(II) metal-organic compounds of 1,10-phenanthroline and methyl benzoates viz. [Mn(phen)2Cl2]2-ClBzH (1) and [Zn(4-MeBz)2(2-AmPy)2] (2) (where, 4-MeBz = 4-methylbenzoate, 2-AmPy = 2-aminopyridine, phen = 1,10-phenanthroline, 2-ClBzH = 2-chlorobenzoic acid) have been synthesized and characterized using elemental analysis, TGA, spectroscopic (FTIR, electronic) and single crystal X-ray diffraction techniques. Crystal structure analysis of the compounds reveals the presence of various non-covalent interactions which provides stability to the crystal structures. Crystal structure analysis of the compound 1 reveals the formation of supramolecular dimer of 2-ClBzH enclathrated within the hexameric host cavity formed by the neighboring monomeric units. Compound 2 is a mononuclear compound of Zn(II) where flexible binding topologies of 4-CH3Bz is observed with the metal centre. Moreover various non-covalent interactions such as lp(O)-π, lp(Cl)-π, C‒H∙∙∙Cl, π-stacking interactions as well as N‒H∙∙∙O, C‒H∙∙∙O and C‒H∙∙∙π hydrogen bonding interactions are found to be involved in plateauing the molecular self-association of the compounds. The remarkable enclathration of the H-bonded 2-ClBzH dimer into a supramolecular cavity formed by two [Mn(phen)2Cl2] complexes has been further studied theoretically using density functional theory (DFT) calculations, non-covalent interaction (NCI) plot index and quantum theory of atoms in molecules (QTAIM) computational tools. Synergistic effects have been also analysed using molecular electrostatic potential (MEP) surface analysis.
Chemistry and Materials Science, Inorganic and Nuclear Chemistry
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