Synthesis, crystal structure and DFT calculations of (2′,6′-difluoro-2,3′-bipyridine-κN
2)[2,6-difluoro-3-(pyridin-2-yl)phenyl-κ2
C
1,N
3]methylplatinum(II)
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Published:2022-11-04
Issue:12
Volume:78
Page:1169-1172
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ISSN:2056-9890
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Container-title:Acta Crystallographica Section E Crystallographic Communications
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language:
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Short-container-title:Acta Cryst E
Author:
Moon Suk-Hee,
Choi Seohyeon,
Kang YoungjinORCID
Abstract
The title compound, [Pt(CH3)(C10H5F2N2)(C10H6F2N2)], displays a distorted cis-PtN2C2 square-planar geometry around the PtII ion consisting of the bidentate C,N chelating anion, a monodentate N-bonded neutral ligand and a methyl group. In the crystal, the molecules are linked by C—H...F, C—H...N and C—H...π interactions. Time-dependent density functional theory (TD-DFT) at the B3LYP level with the 6–311++G(d,p) basis set was applied to optimize the ground-state geometry. The electronic properties, such as excitation energies and the HOMO–LUMO gap energies, were calculated and compared to related structures.
Funder
National Research Foundation of Korea
Ministry of Trade, Industry and Energy, Korea Evaluation Institute of Industrial Technology
Publisher
International Union of Crystallography (IUCr)
Subject
Condensed Matter Physics,General Materials Science,General Chemistry