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Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes

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Abstract

Hydride transfer is the most crucial step for the catalytic hydrogenation of CO2 in homogeneous condition. Here, we perform state-of-the-art calculations to show the effect of geometry and spin states of Ni-hydride complexes containing different types of multidentate phosphine ligands on their hydride transfer barrier. For doing this, we first choose Ni-bis(diphosphine) complexes of the type NiP4, which have been synthesized recently and then by extrapolating the idea we propose a new type of NiP2N2 complex showing much lower hydride transfer barrier. We also compute the hydricities of the Ni-hydride complexes in aqueous medium and try to correlate these thermodynamic quantities with the kinetic barrier of hydride transfer.

NiP2N2 complex can efficiently hydrogenage CO2 with a quite low hydride transfer barrier.

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Acknowledgments

The authors gratefully acknowledge the financial support from the Council of Scientific and Industrial Research, New Delhi, Govt. of India through sponsored research grant (CSIR, No. 01(2916)/17/EMR-II). S.B. and P.R. acknowledge CSIR for providing them Senior and Junior Research Fellowships, respectively.

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Authors and Affiliations

  1. Department of Chemistry, Visva-Bharati University, Santiniketan, 731 235, India

    Santu Biswas, Animesh Chowdhury, Prodyut Roy, Anup Pramanik & Pranab Sarkar

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  1. Santu Biswas
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  2. Animesh Chowdhury
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  5. Pranab Sarkar
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Correspondence to Pranab Sarkar.

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This paper belongs to Topical Collection International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB-2018) in honor of Professor Pratim K. Chattaraj on his sixtieth birthday

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Biswas, S., Chowdhury, A., Roy, P. et al. Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes. J Mol Model 24, 224 (2018). https://doi.org/10.1007/s00894-018-3758-9

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