Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species

Polly A. Wilson; Joseph A. Wright; Vasily S. Oganesyan; Simon J. Lancaster; Manfred Bochmann

doi:10.1021/om800783h

Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species

Polly A. Wilson, Joseph A. Wright, Vasily S. Oganesyan, Simon J. Lancaster, Manfred Bochmann

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

21 Citations (Scopus)

Abstract

We report the first crystallographically characterized dimethylaniline complex of a group 4 metallocene. [(IPCF)ZrMe(NMe₂Ph)][B(C₆F₅)₄] shows strongly coordinated NMe₂Ph which does not interchange in solution. DFT calculations suggest that the Zr-N bond is 23 kJ mol^-1 stronger than the Zr-Me-Zr bond in [{(IPCF)ZrMe}₂(µ-Me)][MeB(C₆F₅)₃], the structure of which is also reported (IPCF = Me₂C(C₅H₄)(fluorenyl)).

Original language	English
Pages (from-to)	6371-6374
Number of pages	4
Journal	Organometallics
Volume	27
Issue number	23
DOIs	https://doi.org/10.1021/om800783h
Publication status	Published - 20 Oct 2008

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@article{e460e617ae88407e97a5c1ff995c12c1,

title = "Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species",

abstract = "We report the first crystallographically characterized dimethylaniline complex of a group 4 metallocene. [(IPCF)ZrMe(NMe2Ph)][B(C6F5)4] shows strongly coordinated NMe2Ph which does not interchange in solution. DFT calculations suggest that the Zr-N bond is 23 kJ mol-1 stronger than the Zr-Me-Zr bond in [{(IPCF)ZrMe}2(µ-Me)][MeB(C6F5)3], the structure of which is also reported (IPCF = Me2C(C5H4)(fluorenyl)).",

author = "Wilson, {Polly A.} and Wright, {Joseph A.} and Oganesyan, {Vasily S.} and Lancaster, {Simon J.} and Manfred Bochmann",

year = "2008",

month = oct,

day = "20",

doi = "10.1021/om800783h",

language = "English",

volume = "27",

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journal = "Organometallics",

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TY - JOUR

T1 - Structural characterization of a cationic zirconocene dimethylaniline complex and related catalytically relevant species

AU - Wilson, Polly A.

AU - Wright, Joseph A.

AU - Oganesyan, Vasily S.

AU - Lancaster, Simon J.

AU - Bochmann, Manfred

PY - 2008/10/20

Y1 - 2008/10/20

N2 - We report the first crystallographically characterized dimethylaniline complex of a group 4 metallocene. [(IPCF)ZrMe(NMe2Ph)][B(C6F5)4] shows strongly coordinated NMe2Ph which does not interchange in solution. DFT calculations suggest that the Zr-N bond is 23 kJ mol-1 stronger than the Zr-Me-Zr bond in [{(IPCF)ZrMe}2(µ-Me)][MeB(C6F5)3], the structure of which is also reported (IPCF = Me2C(C5H4)(fluorenyl)).

AB - We report the first crystallographically characterized dimethylaniline complex of a group 4 metallocene. [(IPCF)ZrMe(NMe2Ph)][B(C6F5)4] shows strongly coordinated NMe2Ph which does not interchange in solution. DFT calculations suggest that the Zr-N bond is 23 kJ mol-1 stronger than the Zr-Me-Zr bond in [{(IPCF)ZrMe}2(µ-Me)][MeB(C6F5)3], the structure of which is also reported (IPCF = Me2C(C5H4)(fluorenyl)).

U2 - 10.1021/om800783h

DO - 10.1021/om800783h

M3 - Article

SN - 1520-6041

VL - 27

SP - 6371

EP - 6374

JO - Organometallics

JF - Organometallics

IS - 23

ER -