Structural and bonding aspects of molybdenum tricarbonyl complexes of 2,4,6-tritertiarybutyl-1,3,5-triphosphabenzene, P3C 3But 3 and some λ3, λ35- and λ3, λ55-alkylated derivatives

Christopher W. Tate, Peter B. Hitchcock, Gerard A. Lawless, Zoltán Benkö, L. Nyulászi, John F. Nixon

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The molecular structure of the previously reported compound [Mo(CO) 36-P3C3But 3)] has been determined by a single-crystal X-ray diffraction study. Syntheses and molecular structures are also described for the structurally related compounds [Mo(CO)35-P3C 3But 3)(Me)(Bun)], [Mo(CO) 35-P3C3But 3)(H)(Bun)] and [Mo(CO)34- P3C3But 3(Me)(Bun)(H)(O) Li(THF)3]. Density functional calculations at the B3LYP/cc-pVDZ(-PP) and BP86/cc-pVDZ(-PP) levels have been carried out on the above complexes and the nature of the bonding between the different rings and molybdenum is discussed. 31P NMR spectroscopic evidence is presented for the existence of the novel complex [Mo(CO)36-P 3C3But 3)PtCl2(PEt 3)] in which the triphosphabenzene ring acts as an overall 8-electron donor to the two metal centres.

Original languageEnglish
Pages (from-to)1063-1072
Number of pages10
JournalComptes Rendus Chimie
Volume13
Issue number8-9
DOIs
Publication statusPublished - Aug 2010

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Molybdenum
Molecular structure
Derivatives
Density functional theory
Metals
Nuclear magnetic resonance
Single crystals
X ray diffraction
Electrons

Keywords

  • Aromaticity
  • Density functional calculations
  • Molybdenum
  • Triphosphabenzene

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Structural and bonding aspects of molybdenum tricarbonyl complexes of 2,4,6-tritertiarybutyl-1,3,5-triphosphabenzene, P3C 3But 3 and some λ3, λ35- and λ3, λ55-alkylated derivatives. / Tate, Christopher W.; Hitchcock, Peter B.; Lawless, Gerard A.; Benkö, Zoltán; Nyulászi, L.; Nixon, John F.

In: Comptes Rendus Chimie, Vol. 13, No. 8-9, 08.2010, p. 1063-1072.

Research output: Contribution to journalArticle

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abstract = "The molecular structure of the previously reported compound [Mo(CO) 3(η6-P3C3But 3)] has been determined by a single-crystal X-ray diffraction study. Syntheses and molecular structures are also described for the structurally related compounds [Mo(CO)3(η5-P3C 3But 3)(Me)(Bun)], [Mo(CO) 3(η5-P3C3But 3)(H)(Bun)] and [Mo(CO)3(η4- P3C3But 3(Me)(Bun)(H)(O) Li(THF)3]. Density functional calculations at the B3LYP/cc-pVDZ(-PP) and BP86/cc-pVDZ(-PP) levels have been carried out on the above complexes and the nature of the bonding between the different rings and molybdenum is discussed. 31P NMR spectroscopic evidence is presented for the existence of the novel complex [Mo(CO)3(η6-P 3C3But 3)PtCl2(PEt 3)] in which the triphosphabenzene ring acts as an overall 8-electron donor to the two metal centres.",
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AU - Tate, Christopher W.

AU - Hitchcock, Peter B.

AU - Lawless, Gerard A.

AU - Benkö, Zoltán

AU - Nyulászi, L.

AU - Nixon, John F.

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AB - The molecular structure of the previously reported compound [Mo(CO) 3(η6-P3C3But 3)] has been determined by a single-crystal X-ray diffraction study. Syntheses and molecular structures are also described for the structurally related compounds [Mo(CO)3(η5-P3C 3But 3)(Me)(Bun)], [Mo(CO) 3(η5-P3C3But 3)(H)(Bun)] and [Mo(CO)3(η4- P3C3But 3(Me)(Bun)(H)(O) Li(THF)3]. Density functional calculations at the B3LYP/cc-pVDZ(-PP) and BP86/cc-pVDZ(-PP) levels have been carried out on the above complexes and the nature of the bonding between the different rings and molybdenum is discussed. 31P NMR spectroscopic evidence is presented for the existence of the novel complex [Mo(CO)3(η6-P 3C3But 3)PtCl2(PEt 3)] in which the triphosphabenzene ring acts as an overall 8-electron donor to the two metal centres.

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