Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halidesOxazole Chemistry XXV. Electronic supplementary information (ESI) available: Alternative views of the molecules found in the unit cell of complex 7, DFT calculated energies for the various isomers of compounds 1-6 and detailed synthetic procedures for complexes 1-6. Additional cif files for the refined datasets for hypothetical O-bonded isomers of 1, 2, 4 and 6 are available fro
A synthetic and structural (X-ray) investigation into the bonding modes of benzoxazole (box) and 2-methylbenzoxazole (Mebox) ligands with halide precursors of Zn and Pd has been undertaken to clarify earlier discrepancies concerning the nature of the bonding mode(s) of the two azoles. In four struct...
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Language | English |
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Abstract | A synthetic and structural (X-ray) investigation into the bonding modes of benzoxazole (box) and 2-methylbenzoxazole (Mebox) ligands with halide precursors of Zn and Pd has been undertaken to clarify earlier discrepancies concerning the nature of the bonding mode(s) of the two azoles. In four structurally characterised examples, all contain the title ligands in a κ
1
N
bonding motif. Calculations at the density functional level (
dft
) of theory (B3LYP) confirm the ground state stability of this class of coordination for several hypothetical Pd and Zn (gas phase) compounds. The attempt to obtain suitable crystalline material of PdCl
2
(box)
2
(
i.e
.,
5
) leads to substantial complex degradation. One minor product of this process has been identified (X-ray) as the diarylformamidinato complex C
26
H
22
N
4
O
4
Pd, presumably formed
via
a complex combination of the decomposition products of both free box and
5
.
Several examples of early benchmark benzoxazole complexes of Zn and Pd have been further characterised to confirm the κ
1
N
bonding mode of the azole ligands. |
---|---|
AbstractList | A synthetic and structural (X-ray) investigation into the bonding modes of benzoxazole (box) and 2-methylbenzoxazole (Mebox) ligands with halide precursors of Zn and Pd has been undertaken to clarify earlier discrepancies concerning the nature of the bonding mode(s) of the two azoles. In four structurally characterised examples, all contain the title ligands in a κ
1
N
bonding motif. Calculations at the density functional level (
dft
) of theory (B3LYP) confirm the ground state stability of this class of coordination for several hypothetical Pd and Zn (gas phase) compounds. The attempt to obtain suitable crystalline material of PdCl
2
(box)
2
(
i.e
.,
5
) leads to substantial complex degradation. One minor product of this process has been identified (X-ray) as the diarylformamidinato complex C
26
H
22
N
4
O
4
Pd, presumably formed
via
a complex combination of the decomposition products of both free box and
5
.
Several examples of early benchmark benzoxazole complexes of Zn and Pd have been further characterised to confirm the κ
1
N
bonding mode of the azole ligands. |
Author | Decken, Andreas Jones, Roderick C Gossage, Robert A Yates, Brian F Gardiner, Michael G Chojnacka, Maja W Quail, J. Wilson |
AuthorAffiliation | Department of Chemistry & Biology Department of Chemistry School Of Chemistry University of Tasmania University of New Brunswick University of Saskatchewan Ryerson University |
AuthorAffiliation_xml | – name: University of New Brunswick – name: Department of Chemistry – name: Ryerson University – name: Department of Chemistry & Biology – name: University of Tasmania – name: School Of Chemistry – name: University of Saskatchewan |
Author_xml | – sequence: 1 givenname: Roderick C surname: Jones fullname: Jones, Roderick C – sequence: 2 givenname: Maja W surname: Chojnacka fullname: Chojnacka, Maja W – sequence: 3 givenname: J. Wilson surname: Quail fullname: Quail, J. Wilson – sequence: 4 givenname: Michael G surname: Gardiner fullname: Gardiner, Michael G – sequence: 5 givenname: Andreas surname: Decken fullname: Decken, Andreas – sequence: 6 givenname: Brian F surname: Yates fullname: Yates, Brian F – sequence: 7 givenname: Robert A surname: Gossage fullname: Gossage, Robert A |
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DOI | 10.1039/c0dt01266a |
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Notes | for compounds 10.1039/c0dt01266a 793829-793833 and detailed synthetic procedures for complexes Oxazole Chemistry XXV. Electronic supplementary information (ESI) available: Alternative views of the molecules found in the unit cell of complex , bonded isomers of O 1 For ESI and crystallographic data in CIF or other electronic format see DOI 2 are available from the authors on request. CCDC reference numbers Additional cif files for the refined datasets for hypothetical DFT calculated energies for the various isomers of compounds 4 and 6 7 1-6 |
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References_xml | – issn: 1963 publication-title: Infrared Spectra of Inorganic and Coordination Compounds doi: Nakamoto – issn: 2009 publication-title: Gaussian 09 doi: Frisch – issn: 2003 publication-title: The Chemistry of Heterocycles: Structure, Reactions, Syntheses and Applications, 2nd Ed doi: Eicher Hauptmann – issn: 2010 publication-title: Heterocyclic Chemistry, 5th Ed doi: Joule Mills |
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Title | Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halidesOxazole Chemistry XXV. Electronic supplementary information (ESI) available: Alternative views of the molecules found in the unit cell of complex 7, DFT calculated energies for the various isomers of compounds 1-6 and detailed synthetic procedures for complexes 1-6. Additional cif files for the refined datasets for hypothetical O-bonded isomers of 1, 2, 4 and 6 are available fro |
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