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Computational Design of New Hydroborane Fullerene-Based Pincer Ligands

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Abstract

We have designed new hydroborane fullerene-based pincer ligands of BH-(NCH2PR2)2C60, R = H, CH3, tBu and Ph, and their metal complexes. It is found that the substitution of CH3 and tBu for hydrogens of PH2 in flanking arms of BH-(NCH2PH2)2C60 significantly increases the electrophilicity of the considered fullerene-based pincer ligands. The pincer-ligated metal complexes are obtained by the addition of transition metals to the pincer bites. Based on natural bonding orbital analysis (NBO), stability of the considered complexes can be attributed to competition of electron density from the donor moieties (LP orbitals of phosphorous atoms in flanking arms and LP of transition metals) to the acceptor moieties (the n* orbitals of transition metals and empty orbitals of borons).

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Acknowledgement

We gratefully acknowledge for the financial support from the Research Council of Alzahra University.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Physics & Chemistry, Alzahra University, Vanak, 19938-93973, Tehran, Iran

    Maryam Anafcheh

  2. Department of Chemistry, Faculty of Sciences, Shahid Beheshti University, Evin, 19839-63113, Tehran, Iran

    Mansour Zahedi

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  1. Maryam Anafcheh
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Correspondence to Maryam Anafcheh.

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Anafcheh, M., Zahedi, M. Computational Design of New Hydroborane Fullerene-Based Pincer Ligands. J Clust Sci 33, 1239–1248 (2022). https://doi.org/10.1007/s10876-021-02051-2

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