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Quantum chemical study of pyridine addition to Ni(II) β-diketonate complexes

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Abstract

The addition reaction of two pyridine molecules to Ni(II) β-diketonate bis-chelate was studied by quantum chemical density functional theory calculations (B3LYP/6-311++G(d, p)). The addition of the first pyridine molecule to the trans-position was found to be the most favorable channel for this two-stage process; the reaction is accompanied by a change in the spin state of the system. The transition between the potential energy surfaces of different multiplicity occurs at the first stage without considerable energy expenditure; the addition of the second pyridine molecule is barrierless.

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Authors and Affiliations

  1. Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don, Russia

    A. G. Starikov & V. I. Minkin

  2. Institute of Physical and Organic Chemistry, Rostov State University, pr. Stachki 194/2, Rostov-on-Don, 344090, Russia

    R. M. Minyaev & V. I. Minkin

  3. Southern State University, Rostov-on-Don, Russia

    A. A. Starikova

Authors
  1. A. G. Starikov
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  2. R. M. Minyaev
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  3. A. A. Starikova
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  4. V. I. Minkin
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Correspondence to A. G. Starikov.

Additional information

Original Russian Text © A.G. Starikov, R.M. Minyaev, A.A. Starikova, V.I. Minkin, 2010, published in Koordinatsionnaya Khimiya, 2010, Vol. 36, No. 8, pp. 601–608.

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Starikov, A.G., Minyaev, R.M., Starikova, A.A. et al. Quantum chemical study of pyridine addition to Ni(II) β-diketonate complexes. Russ J Coord Chem 36, 597–604 (2010). https://doi.org/10.1134/S1070328410080075

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  • DOI: https://doi.org/10.1134/S1070328410080075

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