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Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architecture

Robinson, Luke, Cooke, David J. and Elliott, Paul I. (2011) Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architecture. Journal of Organometallic Chemistry, 696 (13). pp. 2580-2583. ISSN 0022-328X

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    Abstract

    The donor properties of a series of tripodal mixed N-donor/carbene ligands derived through sequential alkylation of hydrotris(1,2,4-triazolyl)borate have been investigated by density functional theory (DFT) methods. The structures of complexes of the form [Mo(L)(CO)3]- were optimized (L = [HB(1,2,4-triazolyl)n(1,2,4-triazol-5-ylidene)3-n]- (n = 0 – 3), hydrotris(pyrazolyl)borate, hydrotris(3,5-dimethylpyrazolyl)borate and hydrotris(imidazol-2-ylidene)borate) and nuCO frequencies for these complexes and partial charges of their Mo(CO)3 fragments were determined. Results show that ligand donation is highly tunable when compared to similar experimentally known ligands with a shift in the symmetric nuCO stretching mode of -39 cm -1 on going from the tris(1,2,4-triazolyl)borate complexes to that of the triscarbene hydrotris(1,2,4-triazol-5-ylidene) and an increase in partial charge (distributed multipole analysis) of the Mo(CO)3 fragment from -0.23 to -0.48.

    Item Type: Article
    Subjects: Q Science > QD Chemistry
    Schools: School of Applied Sciences
    School of Applied Sciences > Materials and Catalysis Research Centre
    Related URLs:
    Depositing User: Paul Elliott
    Date Deposited: 26 May 2011 16:19
    Last Modified: 16 Jun 2011 11:11
    URI: http://eprints.hud.ac.uk/id/eprint/10612

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