Werner type clathrates involving guest benzoic acid and benzoate in discrete Mn(II) hosts: Experimental and theoretical studies

Saha, Utpal; Dutta, Debajit; Bauzá, Antonio; Sarma, Bipul; Bhattacharyya, Manjit K.

doi:10.1016/j.poly.2018.11.068

Cited by 31 publications

(2 citation statements)

References 76 publications

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“…Figures S3 and S4 represent the electronic spectra of the compounds 1 and 2, respectively. Absence of bands in the visible region is because of the Mn(II) center (d 5 system), for which all the electronic transitions from the 6 A 1g ground state are doubly forbidden [54,55]. The absorption bands obtained at 230 and 269 nm in the solid state spectrum of 1 are due to the π→π* transition of the aromatic ligands [56,57].…”

Section: Electronic Spectroscopymentioning

confidence: 99%

Structure Guiding Supramolecular Assemblies in Metal-Organic Multi-Component Compounds of Mn(II): Experimental and Theoretical Studies

et al. 2023

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Two multi-component coordination compounds of Mn(II), viz. [Mn(H2O)6](2-Mepy)2(4-NO2bz)2·2H2O (1) and [Mn(H2O)6][Mn(2,3-PDCH)3]2 (2) (where, 2-Mepy = 2-methylpyridine, 4-NO2bz = 4-nitrobenzoate, 2,3-PDC = 2,3-pyridinedicarboxylate), have been synthesized and characterized using elemental, spectroscopic (FT-IR and electronic), TGA and single-crystal X-ray diffraction analyses. Complex 1 is a co-crystal hydrate of Mn(II) involving uncoordinated 2-Mepy, 4-NO2bz and water molecules; while compound 2 is a multi-component molecular complex salt of Mn(II) comprising cationic [Mn(H2O)6]2+ and anionic [Mn(2,3-PDCH)3]−complex moieties. The uncoordinated 2-Mepy and 4-NO2bz moieties of 1 are involved in lone-pair (l.p)-π and C–H⋯π interactions which stabilize the layered assembly of the compound. The crystal structure of compound 2 has been previously reported. However, we have explored the unusual enclathration of complex cationic moieties within the supramolecular host cavities formed by the molecular assembly of complex anionic moieties. The supramolecular assemblies obtained in the crystal structure have been further studied theoretically using DFT calculations, quantum theory of atoms-in-molecules (QTAIM) and non-covalent interaction plot (NCI plot) computational tools. Theoretical studies reveal that the combination of π-staking interactions (l.p-π, π-π and C–H···π) have more structure-guiding roles compared to the H-bonds. The large binding energy of π-stacking interactions in 2 is due to the antiparallel orientation of aromatic rings and their coordination to the metal centers, thereby increasing the contribution of the dipole–dipole interactions.

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Section: Electronic Spectroscopymentioning

confidence: 99%

Structure Guiding Supramolecular Assemblies in Metal-Organic Multi-Component Compounds of Mn(II): Experimental and Theoretical Studies

et al. 2023

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“…The complexes 1 and 2 show room temperature m eff value of 1.71 BM and 1.76 BM respectively and conrms the presence of one unpaired electron per Cu 2+ ion. 46…”

Section: Synthesis and General Aspectsmentioning

confidence: 99%

Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies

et al. 2019

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Supramolecular association in Cu(II) coordination complexes involving energetically significant NO⋯NO π–hole interaction and cooperative π-stacked ternary assembly: Experimental and theoretical studies

Saha

Dutta

Nath

et al. 2019

Inorganica Chimica Acta

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Werner type clathrates involving guest benzoic acid and benzoate in discrete Mn(II) hosts: Experimental and theoretical studies

Cited by 31 publications

References 76 publications

Structure Guiding Supramolecular Assemblies in Metal-Organic Multi-Component Compounds of Mn(II): Experimental and Theoretical Studies

Structure Guiding Supramolecular Assemblies in Metal-Organic Multi-Component Compounds of Mn(II): Experimental and Theoretical Studies

Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies

Supramolecular association in Cu(II) coordination complexes involving energetically significant NO⋯NO π–hole interaction and cooperative π-stacked ternary assembly: Experimental and theoretical studies

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