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Simultaneous presence of mono- and bi-cationic bipyridyls within a metal-organic supramolecular host: crystal structure, spectral and Hirshfeld surface analysis

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Název: Simultaneous presence of mono- and bi-cationic bipyridyls within a metal-organic supramolecular host: crystal structure, spectral and Hirshfeld surface analysis
Autoři: Maxcimilan Patra (10974547), Soumen Kumar Dubey (10974550), Sudipta Saha (244084), Corrado Rizzoli (682139), Subham Bhattacharjee (2623891), Rajat Saha (1864312)
Rok vydání: 2022
Témata: Biophysics, Biochemistry, Cell Biology, Cancer, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Metal–organic supramolecular host, 1D supramolecular channel, rectangular cavity, cationic bipyridyl, Hirshfeld surface analysis
Popis: A new supramolecular metal-organic complex, {[Fe(CN) 6 ] 3- (H 2 bipy) 2+ (Hbipy) + ·3H 2 O} (where bipy ipywhere biolecular metal-organic complex, {[Fe(CN)ccepted: 30 October 2022rized by single crystal X-ray crystallographic study (SC-XRD), powder X-ray diffraction (PXRD) and other spectroscopic analysis. Structural analysis reveals that the complex crystallizes in monoclinic space group P 2 1 /c and is a 3 D supramolecular complex. Cyanide-water hydrogen bonding interactions between {Fe(CN) 6 } 3- and guest water molecules form a wave-like 2 D supramolecular layer structure parallel to the crystallographic ac -plane with the formation of rectangular cavities of dimension 10.6 × 9.8 Å. These 2 D layers are further connected by O3W-H2W3···O1W hydrogen bonding interactions to form a 3 D supramolecular structure with the creation of 1 D supramolecular channels along the crystallographic a -axis. The bi-cationic (H 2 bipy) 2+ form two different N + -H···water hydrogen bonding interactions (N8 + -H8···O2W and N7 + -H7···O3W) with two different water molecules and reside within the rectangular cavities. Monocationic (Hbipy) + moieties form a 1 D supramolecular chain structure through repetitive N···H-N + hydrogen bonding interactions and are present within the 1 D supramolecular channels. In addition, these two different types of bipy moieties are interconnected to each other through π···π interactions. Hirshfeld surface analysis and the corresponding 2 D fingerprint plots clearly identify the presence of different types of supramolecular interactions between the two differently charged bipyridyl moieties and the host framework, and N-H/H-N contacts, corresponding to the hydrogen bonding interactions, have a significant contribution to the total surface. Both the absorption and emission spectra of the complex have also been studied.
Druh dokumentu: article in journal/newspaper
Jazyk: unknown
Relation: https://figshare.com/articles/journal_contribution/Simultaneous_presence_of_mono-_and_bi-cationic_bipyridyls_within_a_metal-organic_supramolecular_host_crystal_structure_spectral_and_Hirshfeld_surface_analysis/21758775
DOI: 10.6084/m9.figshare.21758775.v1
Dostupnost: https://doi.org/10.6084/m9.figshare.21758775.v1
Rights: CC BY 4.0
Přístupové číslo: edsbas.2D46CA5B
Databáze: BASE
Popis
Abstrakt:A new supramolecular metal-organic complex, {[Fe(CN) 6 ] 3- (H 2 bipy) 2+ (Hbipy) + ·3H 2 O} (where bipy ipywhere biolecular metal-organic complex, {[Fe(CN)ccepted: 30 October 2022rized by single crystal X-ray crystallographic study (SC-XRD), powder X-ray diffraction (PXRD) and other spectroscopic analysis. Structural analysis reveals that the complex crystallizes in monoclinic space group P 2 1 /c and is a 3 D supramolecular complex. Cyanide-water hydrogen bonding interactions between {Fe(CN) 6 } 3- and guest water molecules form a wave-like 2 D supramolecular layer structure parallel to the crystallographic ac -plane with the formation of rectangular cavities of dimension 10.6 × 9.8 Å. These 2 D layers are further connected by O3W-H2W3···O1W hydrogen bonding interactions to form a 3 D supramolecular structure with the creation of 1 D supramolecular channels along the crystallographic a -axis. The bi-cationic (H 2 bipy) 2+ form two different N + -H···water hydrogen bonding interactions (N8 + -H8···O2W and N7 + -H7···O3W) with two different water molecules and reside within the rectangular cavities. Monocationic (Hbipy) + moieties form a 1 D supramolecular chain structure through repetitive N···H-N + hydrogen bonding interactions and are present within the 1 D supramolecular channels. In addition, these two different types of bipy moieties are interconnected to each other through π···π interactions. Hirshfeld surface analysis and the corresponding 2 D fingerprint plots clearly identify the presence of different types of supramolecular interactions between the two differently charged bipyridyl moieties and the host framework, and N-H/H-N contacts, corresponding to the hydrogen bonding interactions, have a significant contribution to the total surface. Both the absorption and emission spectra of the complex have also been studied.
DOI:10.6084/m9.figshare.21758775.v1