Stability of cyclopentadienyl aryloxide complexes of calcium and barium

Melanie J. Harvey; David J. Burkey; Stephen C. Chmely; Timothy P. Hanusa

doi:10.1016/j.jallcom.2008.08.084

Stability of cyclopentadienyl aryloxide complexes of calcium and barium

Melanie J. Harvey, David J. Burkey, Stephen C. Chmely, Timothy P. Hanusa

Agricultural & Biological Engineering

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Abstract

The synthesis of mono(cyclopentadienyl)aryloxide complexes of calcium and barium has been investigated. The reaction of ICa(ODipp)(thf)₄ (Odipp = [2,6-iPr-OC₆H₃O]^-) with K[C₅Me₅], (Cp^3Si)₂Ca (Cp^3Si = C₅(SiMe₃)₃H₂) with K[ODipp], and IBa(BHT)(thf)₃ (BHT = [2,6-tBu-4-Me-C₆H₂O]^-) with K[C₅Me₅] in THF produces Cp*Ca(Odipp)(thf)₃, (Cp^3Si)Ca(Odipp)(thf)₂, and Cp*Ba(BHT)(thf), respectively. The crystal structures of the two monomeric calcium complexes are reported. All three compounds are stable against Schlenk rearrangement in THF and aromatic solvents. DFT calculations suggest that the presence of THF has less of an effect on the thermodynamics of Schlenk rearrangements of the aryloxide systems than it does on comparable Cp′CaI compounds.

Original language	English (US)
Pages (from-to)	528-532
Number of pages	5
Journal	Journal of Alloys and Compounds
Volume	488
Issue number	2
DOIs	https://doi.org/10.1016/j.jallcom.2008.08.084
State	Published - Dec 4 2009

All Science Journal Classification (ASJC) codes

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.jallcom.2008.08.084

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title = "Stability of cyclopentadienyl aryloxide complexes of calcium and barium",

abstract = "The synthesis of mono(cyclopentadienyl)aryloxide complexes of calcium and barium has been investigated. The reaction of ICa(ODipp)(thf)4 (Odipp = [2,6-iPr-OC6H3O]-) with K[C5Me5], (Cp3Si)2Ca (Cp3Si = C5(SiMe3)3H2) with K[ODipp], and IBa(BHT)(thf)3 (BHT = [2,6-tBu-4-Me-C6H2O]-) with K[C5Me5] in THF produces Cp*Ca(Odipp)(thf)3, (Cp3Si)Ca(Odipp)(thf)2, and Cp*Ba(BHT)(thf), respectively. The crystal structures of the two monomeric calcium complexes are reported. All three compounds are stable against Schlenk rearrangement in THF and aromatic solvents. DFT calculations suggest that the presence of THF has less of an effect on the thermodynamics of Schlenk rearrangements of the aryloxide systems than it does on comparable Cp′CaI compounds.",

author = "Harvey, {Melanie J.} and Burkey, {David J.} and Chmely, {Stephen C.} and Hanusa, {Timothy P.}",

note = "Funding Information: We thank the National Science Foundation for support of this research. Dr. Maren Pink and Dr. Victor G. Young, Jr. of the X-ray Crystallographic Laboratory, Chemistry Department, University of Minnesota, Minneapolis, Minnesota are thanked for the collection and refinement of crystallographic data. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.",

year = "2009",

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doi = "10.1016/j.jallcom.2008.08.084",

language = "English (US)",

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pages = "528--532",

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T1 - Stability of cyclopentadienyl aryloxide complexes of calcium and barium

AU - Harvey, Melanie J.

AU - Burkey, David J.

AU - Chmely, Stephen C.

AU - Hanusa, Timothy P.

N1 - Funding Information: We thank the National Science Foundation for support of this research. Dr. Maren Pink and Dr. Victor G. Young, Jr. of the X-ray Crystallographic Laboratory, Chemistry Department, University of Minnesota, Minneapolis, Minnesota are thanked for the collection and refinement of crystallographic data. Copyright: Copyright 2009 Elsevier B.V., All rights reserved.

PY - 2009/12/4

Y1 - 2009/12/4

N2 - The synthesis of mono(cyclopentadienyl)aryloxide complexes of calcium and barium has been investigated. The reaction of ICa(ODipp)(thf)4 (Odipp = [2,6-iPr-OC6H3O]-) with K[C5Me5], (Cp3Si)2Ca (Cp3Si = C5(SiMe3)3H2) with K[ODipp], and IBa(BHT)(thf)3 (BHT = [2,6-tBu-4-Me-C6H2O]-) with K[C5Me5] in THF produces Cp*Ca(Odipp)(thf)3, (Cp3Si)Ca(Odipp)(thf)2, and Cp*Ba(BHT)(thf), respectively. The crystal structures of the two monomeric calcium complexes are reported. All three compounds are stable against Schlenk rearrangement in THF and aromatic solvents. DFT calculations suggest that the presence of THF has less of an effect on the thermodynamics of Schlenk rearrangements of the aryloxide systems than it does on comparable Cp′CaI compounds.

AB - The synthesis of mono(cyclopentadienyl)aryloxide complexes of calcium and barium has been investigated. The reaction of ICa(ODipp)(thf)4 (Odipp = [2,6-iPr-OC6H3O]-) with K[C5Me5], (Cp3Si)2Ca (Cp3Si = C5(SiMe3)3H2) with K[ODipp], and IBa(BHT)(thf)3 (BHT = [2,6-tBu-4-Me-C6H2O]-) with K[C5Me5] in THF produces Cp*Ca(Odipp)(thf)3, (Cp3Si)Ca(Odipp)(thf)2, and Cp*Ba(BHT)(thf), respectively. The crystal structures of the two monomeric calcium complexes are reported. All three compounds are stable against Schlenk rearrangement in THF and aromatic solvents. DFT calculations suggest that the presence of THF has less of an effect on the thermodynamics of Schlenk rearrangements of the aryloxide systems than it does on comparable Cp′CaI compounds.

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Stability of cyclopentadienyl aryloxide complexes of calcium and barium

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