Email this article Cyclophanes: Simulation of the formation enthalpy by quantum-chemical methods
- Authors: Zauer E.A.1
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Affiliations:
- Volgograd State Technical University
- Issue: Vol 87, No 5 (2017)
- Pages: 918-922
- Section: Article
- URL: https://journal-vniispk.ru/1070-3632/article/view/219660
- DOI: https://doi.org/10.1134/S1070363217050048
- ID: 219660
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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.
About the authors
E. A. Zauer
Volgograd State Technical University
Author for correspondence.
Email: zea@vstu.ru
Russian Federation, pr. Lenina 28, Volgograd, 400131
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