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Cyclophanes: Simulation of the formation enthalpy by quantum-chemical methods

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Abstract

Comparison of experimental values of gas-phase formation enthalpy of cyclophanes with the results of semiempirical quantum-chemical simulation has revealed good linear correlation with the PM-3 data. Using the derived equation, formation enthalpies of 30 cyclophanes have been predicted.

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Authors and Affiliations

  1. Volgograd State Technical University, pr. Lenina 28, Volgograd, 400131, Russia

    E. A. Zauer

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Original Russian Text © E.A. Zauer, 2017, published in Zhurnal Obshchei Khimii, 2017, Vol. 87, No. 5, pp. 724–729.

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Zauer, E.A. Cyclophanes: Simulation of the formation enthalpy by quantum-chemical methods. Russ J Gen Chem 87, 918–922 (2017). https://doi.org/10.1134/S1070363217050048

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  • DOI: https://doi.org/10.1134/S1070363217050048

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