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Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand

Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand
Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand
The synthesis, spectroscopic characterization, single-crystal X-ray diffraction (SCXD) analysis, and Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) studies of the coordination compound of cis-dichloroplatinum(II) with a sterically hindered N4-donor ligand, 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine (L), [Pt(L)Cl2]⋅DMSO (1) (DMSO = dimethyl sulfoxide) are reported. The Pt(II) ion adopts a slightly distorted square-planar geometry in which L coordinates in a bidentate fashion to the metal center through N atom of benzimidazole (bim) and N atom of pyridine (py) to form a seven-membered ring. The molecular units in the lattice are held together in a head to tail fashion as a dimer through intermolecular hydrogen bonding between the uncoordinated bim and py rings in the molecule through N single bond H⋅⋅⋅N hydrogen bonds with the (14) graph-set motif. The lattice DMSO solvent molecule significantly stabilizes the structure through N single bond H⋅⋅⋅O hydrogen bond with the coordinated bim in the structure. Hirshfeld surface analysis also confirmed the hydrogen bond interactions in the crystal. DFT and TD-DFT results show that optimized geometry and UV-vis absorption spectra are consistent with the experimental results. Natural bond orbital (NBO) properties show that the hydrogen bond stability between the two monomers attributes with large stabilization energy values.
Benzimidazole, Bipyridine, DFT, H-bond, Platinum, X-ray
0020-1693
Dogan, Huseyin Zekeriya
b7085137-f0b9-4cec-a9f9-cec45bec86d0
Selçuki, Nursel Açar
47f12500-16c7-48b4-9401-cfb9c3f93773
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Şengül, Abdurrahman
eff3416d-04cc-4bf9-a787-06b11163c3dd
Dogan, Huseyin Zekeriya
b7085137-f0b9-4cec-a9f9-cec45bec86d0
Selçuki, Nursel Açar
47f12500-16c7-48b4-9401-cfb9c3f93773
Coles, Simon J.
3116f58b-c30c-48cf-bdd5-397d1c1fecf8
Şengül, Abdurrahman
eff3416d-04cc-4bf9-a787-06b11163c3dd

Dogan, Huseyin Zekeriya, Selçuki, Nursel Açar, Coles, Simon J. and Şengül, Abdurrahman (2022) Unprecedented platinum(II) coordination compound of sterically hindered 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine ligand. Inorganica Chimica Acta, 529, [120665]. (doi:10.1016/j.ica.2021.120665).

Record type: Article

Abstract

The synthesis, spectroscopic characterization, single-crystal X-ray diffraction (SCXD) analysis, and Density Functional Theory (DFT) and time-dependent DFT (TD-DFT) studies of the coordination compound of cis-dichloroplatinum(II) with a sterically hindered N4-donor ligand, 3,3′-bis(NH-benzimidazol-2-yl)-2,2′-bipyridine (L), [Pt(L)Cl2]⋅DMSO (1) (DMSO = dimethyl sulfoxide) are reported. The Pt(II) ion adopts a slightly distorted square-planar geometry in which L coordinates in a bidentate fashion to the metal center through N atom of benzimidazole (bim) and N atom of pyridine (py) to form a seven-membered ring. The molecular units in the lattice are held together in a head to tail fashion as a dimer through intermolecular hydrogen bonding between the uncoordinated bim and py rings in the molecule through N single bond H⋅⋅⋅N hydrogen bonds with the (14) graph-set motif. The lattice DMSO solvent molecule significantly stabilizes the structure through N single bond H⋅⋅⋅O hydrogen bond with the coordinated bim in the structure. Hirshfeld surface analysis also confirmed the hydrogen bond interactions in the crystal. DFT and TD-DFT results show that optimized geometry and UV-vis absorption spectra are consistent with the experimental results. Natural bond orbital (NBO) properties show that the hydrogen bond stability between the two monomers attributes with large stabilization energy values.

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Accepted/In Press date: 14 October 2021
Published date: 1 January 2022
Keywords: Benzimidazole, Bipyridine, DFT, H-bond, Platinum, X-ray

Identifiers

Local EPrints ID: 453155
URI: http://eprints.soton.ac.uk/id/eprint/453155
ISSN: 0020-1693
PURE UUID: 360b0349-bb98-41bd-ae0e-21379f9838ef
ORCID for Simon J. Coles: ORCID iD orcid.org/0000-0001-8414-9272

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Date deposited: 10 Jan 2022 17:48
Last modified: 28 Apr 2022 01:45

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Contributors

Author: Huseyin Zekeriya Dogan
Author: Nursel Açar Selçuki
Author: Simon J. Coles ORCID iD
Author: Abdurrahman Şengül

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