Structural characterization of the metalloligand tbpyPt(C22-py)2 and its interaction with Pd(OAc)2

Logan D. Jaques; Sarah L. McDarmont; Megan M. Smart; Colin D. McMillen; Sophia E. Neglia; John P. Lee; Jared A. Pienkos

doi:10.1016/j.inoche.2019.107722

Structural characterization of the metalloligand ^tbpyPt(C₂2-py)₂ and its interaction with Pd(OAc)₂

Logan D. Jaques, Sarah L. McDarmont, Megan M. Smart, Colin D. McMillen, Sophia E. Neglia, John P. Lee, Jared A. Pienkos

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

The metalloligand ^tbpyPt(C₂2-py)₂ (where HC₂2-py = 2-ethynylpyridine) was synthesized, characterized, and bound to Pd(OAc)₂. X-ray diffraction analysis and NMR spectroscopy indicate that two equivalents of ^tbpyPt(C₂2-py)₂ bind to one equivalent of Pd(OAc)_2. The crystal structure and optimized structure (DFT) of ^tbpyPt(C₂2-py)₂ were compared to the crystal structure of a previously reported trans-bidentate metalloligand, Cp*₂Ti(C₂2-py)₂. Comparisons between these two ligands indicate that the inflexibility of the C-Pt-C hinge in ^tbpyPt(C₂2-py)₂ is what prevents this species from acting as a trans-bidentate ligand.

Original language	English
Article number	107722
Journal	Inorganic Chemistry Communications
Volume	112
DOIs	https://doi.org/10.1016/j.inoche.2019.107722
State	Published - Feb 2020
Externally published	Yes

Funding

The authors would like to thank Berhane Temelso, College of Charleston, and members of Furman University for their support with computational calculations. We would also like to thank Steven Symes for acquiring the mass spectrometry data. The authors acknowledge the support of the University of Tennessee at Chattanooga (UTC) and the Grote Chemistry Fund at UTC. Research reported in this publication was supported by the 2019 Center of Excellence for Applied Computational Science and Engineering Faculty Initiation competition (UTC). Appendix A The authors would like to thank Berhane Temelso, College of Charleston, and members of Furman University for their support with computational calculations. We would also like to thank Steven Symes for acquiring the mass spectrometry data. The authors acknowledge the support of the University of Tennessee at Chattanooga (UTC) and the Grote Chemistry Fund at UTC. Research reported in this publication was supported by the 2019 Center of Excellence for Applied Computational Science and Engineering Faculty Initiation competition (UTC).

Funders	Funder number
2019 Center of Excellence for Applied Computational Science and Engineering Faculty Initiation competition
Grote Chemistry Fund
University of Tennessee at Chattanooga
Furman University

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10.1016/j.inoche.2019.107722

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title = "Structural characterization of the metalloligand tbpyPt(C22-py)2 and its interaction with Pd(OAc)2 ",

abstract = "The metalloligand tbpyPt(C22-py)2 (where HC22-py = 2-ethynylpyridine) was synthesized, characterized, and bound to Pd(OAc)2. X-ray diffraction analysis and NMR spectroscopy indicate that two equivalents of tbpyPt(C22-py)2 bind to one equivalent of Pd(OAc)2. The crystal structure and optimized structure (DFT) of tbpyPt(C22-py)2 were compared to the crystal structure of a previously reported trans-bidentate metalloligand, Cp*2Ti(C22-py)2. Comparisons between these two ligands indicate that the inflexibility of the C-Pt-C hinge in tbpyPt(C22-py)2 is what prevents this species from acting as a trans-bidentate ligand.",

author = "Jaques, {Logan D.} and McDarmont, {Sarah L.} and Smart, {Megan M.} and McMillen, {Colin D.} and Neglia, {Sophia E.} and Lee, {John P.} and Pienkos, {Jared A.}",

note = "Publisher Copyright: {\textcopyright} 2019",

year = "2020",

month = feb,

doi = "10.1016/j.inoche.2019.107722",

language = "English",

volume = "112",

journal = "Inorganic Chemistry Communications",

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T1 - Structural characterization of the metalloligand tbpyPt(C22-py)2 and its interaction with Pd(OAc)2

AU - Jaques, Logan D.

AU - McDarmont, Sarah L.

AU - Smart, Megan M.

AU - McMillen, Colin D.

AU - Neglia, Sophia E.

AU - Lee, John P.

AU - Pienkos, Jared A.

PY - 2020/2

Y1 - 2020/2

N2 - The metalloligand tbpyPt(C22-py)2 (where HC22-py = 2-ethynylpyridine) was synthesized, characterized, and bound to Pd(OAc)2. X-ray diffraction analysis and NMR spectroscopy indicate that two equivalents of tbpyPt(C22-py)2 bind to one equivalent of Pd(OAc)2. The crystal structure and optimized structure (DFT) of tbpyPt(C22-py)2 were compared to the crystal structure of a previously reported trans-bidentate metalloligand, Cp*2Ti(C22-py)2. Comparisons between these two ligands indicate that the inflexibility of the C-Pt-C hinge in tbpyPt(C22-py)2 is what prevents this species from acting as a trans-bidentate ligand.

AB - The metalloligand tbpyPt(C22-py)2 (where HC22-py = 2-ethynylpyridine) was synthesized, characterized, and bound to Pd(OAc)2. X-ray diffraction analysis and NMR spectroscopy indicate that two equivalents of tbpyPt(C22-py)2 bind to one equivalent of Pd(OAc)2. The crystal structure and optimized structure (DFT) of tbpyPt(C22-py)2 were compared to the crystal structure of a previously reported trans-bidentate metalloligand, Cp*2Ti(C22-py)2. Comparisons between these two ligands indicate that the inflexibility of the C-Pt-C hinge in tbpyPt(C22-py)2 is what prevents this species from acting as a trans-bidentate ligand.

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VL - 112

JO - Inorganic Chemistry Communications

JF - Inorganic Chemistry Communications

M1 - 107722

ER -

Structural characterization of the metalloligand ^tbpyPt(C₂2-py)₂ and its interaction with Pd(OAc)₂

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