Synthesis and structural characterization of a barium coordination polymer based on a μ<sub>2</sub>-monoatomic bridging 4-nitrobenzoate

Bhargao, Pooja H.; Srinivasan, Bikshandarkoil R.

doi:10.1080/00958972.2019.1666980

Cited by 9 publications

(2 citation statements)

References 72 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the temperature range 161-465 • C, two uncoordinated 4-NO 2 bz moieties are decomposed with an observed weight loss of 42.83% (calcd. = 44.22%) [59]. Two uncoordinated 2-Mepy moieties undergo decomposition in the temperature range 466-800 • C (obs.…”

Section: Thermogravimetric Analysismentioning

confidence: 99%

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

et al. 2023

View full text Add to dashboard Cite

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.

show abstract

Section: Thermogravimetric Analysismentioning

confidence: 99%

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

et al. 2023

View full text Add to dashboard Cite

show abstract

“…A polyhedral chain of face-sharing {BaO 9 } units flanked by organic ligands was reported recently in the one-dimensional polymeric compound [Ba(H 2 O) 2 (NMF) 2 (4-nba) 2 ] (NMF = N-methylformamide; 4-nba = 4-nitrobenzoate) due to a 2 -binding aqua ligand and a pair of symmetry-related 2 -monoatomic bridging 4-nba ligands (Bhargao & Srinivasan, 2019). Likewise, the monoatomic bridging binding modes of the unique DMSO and the phenolate oxygen atoms of the picrate ligands in the structure of (1) result in the formation of an infinite chain of face-sharing {BaO 10 } polyhedra flanked by 2,4,6-trinitrophenolate and dimethyl sulfoxide ligands (Fig.…”

Section: Figurementioning

confidence: 89%

catena-Poly[barium(II)-μ₂-(dimethyl sulfoxide)-κ² O:O-bis(μ₂-2,4,6-trinitrophenolato-κ⁴ O ²,O ¹:O ¹,O ⁶)]

2020

Self Cite

View full text Add to dashboard Cite

The asymmetric unit of the title barium coordination polymer, [Ba(C6H2N3O7)2(C2H6OS)] n , consists of a barium cation (site symmetry m) and a dimethyl sulfoxide (DMSO) ligand (point group symmetry m) and a 2,4,6-trinitrophenolate anion located in general positions. The S atom and the methyl group of DMSO are disordered over two sets of sites. The DMSO ligand bridges a pair of BaII atoms resulting in a chain extending parallel to the a axis. The unique 2,4,6-trinitrophenolate anion also bridges a pair of BaII ions via the phenolic oxygen atom, with each BaII being additionally bonded to an oxygen atom of an adjacent nitro group. The μ 2-monoatomic bridging binding mode of both types of ligands results in the formation of an infinite chain of face-sharing {BaO10} polyhedra flanked by the remaining parts of the 2,4,6-trinitrophenolato and DMSO ligands. In the one-dimensional coordination polymer, parallel chains are interlinked with the aid of C—H...O hydrogen bonds.

show abstract

Synthesis and Structural Characterization of Three New Strontium(II) Coordination Polymers Based on 4-Nitrobenzoate

Parsekar

Bhargao

Näther

et al. 2021

J Inorg Organomet Polym

View full text Add to dashboard Cite

Synthesis and structural characterization of a barium coordination polymer based on a μ₂-monoatomic bridging 4-nitrobenzoate

Cited by 9 publications

References 72 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

catena-Poly[barium(II)-μ₂-(dimethyl sulfoxide)-κ² O:O-bis(μ₂-2,4,6-trinitrophenolato-κ⁴ O ²,O ¹:O ¹,O ⁶)]

Synthesis and Structural Characterization of Three New Strontium(II) Coordination Polymers Based on 4-Nitrobenzoate

Contact Info

Product

Resources

About

Synthesis and structural characterization of a barium coordination polymer based on a μ2-monoatomic bridging 4-nitrobenzoate

Cited by 9 publications

References 72 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

catena-Poly[barium(II)-μ2-(dimethyl sulfoxide)-κ2 O:O-bis(μ2-2,4,6-trinitrophenolato-κ4 O 2,O 1:O 1,O 6)]

Synthesis and Structural Characterization of Three New Strontium(II) Coordination Polymers Based on 4-Nitrobenzoate

Contact Info

Product

Resources

About

Synthesis and structural characterization of a barium coordination polymer based on a μ₂-monoatomic bridging 4-nitrobenzoate

catena-Poly[barium(II)-μ₂-(dimethyl sulfoxide)-κ² O:O-bis(μ₂-2,4,6-trinitrophenolato-κ⁴ O ²,O ¹:O ¹,O ⁶)]