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Computer simulation of the structure of large molecules: IV. 2D polybuckminsterfullerenes and their boraza analogs with bisingle nitrogen-boron bonds

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Abstract

The equilibrium structure of the dimer (C60)2, clusters (C60)9, and (C60)7 simulating the poly-C60 (VIII) and poly-C60 (XII), as well as their boraza analogs with bisingle nitrogen-boron bonds was determined by the quantum-chemical methods B3LYP/6-31G and PBE0/6-31G. The boraza analogs are characterized by the positive values of calculated (B3LYP/PBE0) energies of the interpolyhedral bonds: 10/20, 35/74, and 54/109 kcal mol−1 respectively per a pair of monomers. The PBE0 method predicts shorter bond than B3LYP, and, in accordance with calorimetric data, positive bonding energy of the polyhedra in (C60)n.

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Authors and Affiliations

  1. St. Petersburg State University, Universitetskii pr. 26, St. Petersburg, 198504, Russia

    S. G. Semenov, Yu. F. Sigolaev & M. E. Bedrina

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  1. S. G. Semenov
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  2. Yu. F. Sigolaev
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  3. M. E. Bedrina
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Correspondence to M. E. Bedrina.

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Original Russian Text © S.G. Semenov, Yu.F. Sigolaev, M.E. Bedrina, 2009, published in Zhurnal Obshchei Khimii, 2009, Vol. 79, No. 12, pp. 2032–2036.

For communication III, see [1].

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Semenov, S.G., Sigolaev, Y.F. & Bedrina, M.E. Computer simulation of the structure of large molecules: IV. 2D polybuckminsterfullerenes and their boraza analogs with bisingle nitrogen-boron bonds. Russ J Gen Chem 79, 2658–2662 (2009). https://doi.org/10.1134/S1070363209120172

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  • DOI: https://doi.org/10.1134/S1070363209120172

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