Affiliation:
1. Volgograd State Technical University
Abstract
A comparative analysis of the enthalpies of formation of a cubane calculated by the methods of molecular mechanics and quantum chemistry is carried out. A correlation between the experimental and calculated AM1-method values of the heats of formation of frame hydrocarbons was established, which allowed us to correct the results of calculating the heat of formation of the cubane and reduce the discrepancy with the experimental value of its formation enthalpy to 10.7 kJ / mol.
Publisher
Volgograd State Technical University
Cited by
1 articles.
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1. Silicon Prismanes: Calculation and Comparison of Heats of Formation;Recent Innovations in Chemical Engineering (Formerly Recent Patents on Chemical Engineering);2022-08