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Structure and stability of the mixed polymolecular complexes of nitrogen and carbon nonooxide: A quantum chemical study

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Abstract

The structure and stability of heteromolecular van der Waals clusters (N2) n CO m ( n = 1–7; m = 1–3) was studied using ab initio MP2(full)/6-311+G* and CCSD(full)/6-311+G* methods. For clusters with (n + m) > 3 the polyhedron structures are the most preferable, whose stability increases with the number of interacting molecules. Incorporation of CO molecules results in weakening of binding in the cluster and lowering the stereochemical rigidity relative to homomolecular systems. Increase of percentage of CO is followed by a decrease of stability of the clusters.

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Authors and Affiliations

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

    T. N. Gribanova, O. A. Gapurenko, R. M. Minyaev & V. I. Minkin

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

    A. A. Milov & A. G. Starikov

  3. Troitsk Institute of Innovative and Thermonuclear Research, Troitsk, Russia

    V. A. Gurashvili

Authors
  1. T. N. Gribanova
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  2. A. A. Milov
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  3. O. A. Gapurenko
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  4. A. G. Starikov
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  5. V. A. Gurashvili
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  6. R. M. Minyaev
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  7. V. I. Minkin
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Correspondence to R. M. Minyaev.

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Original Russian Text © T.N. Gribanova, A.A. Milov, O.A. Gapurenko, A.G. Starikov, V.A. Gurashvili, R.M. Minyaev, V.I. Minkin, 2011, published in Zhurnal Obshchei Khimii, 2011, Vol. 81, No. 5, pp. 719–731.

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Gribanova, T.N., Milov, A.A., Gapurenko, O.A. et al. Structure and stability of the mixed polymolecular complexes of nitrogen and carbon nonooxide: A quantum chemical study. Russ J Gen Chem 81, 807–818 (2011). https://doi.org/10.1134/S1070363211050033

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  • DOI: https://doi.org/10.1134/S1070363211050033

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