Abstract
MNDO method was used to calculate 22 values of C−H bond strengths in alkanes of various structures. Results of calculation were shown to be in good agreement with the experiment. The average absolute error of calculation (without tert-butyl and cyclobutyl groups) was 1.3 kcal/mol and was comparable with experimental error of C−H bond strength determination.
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Khursan, S.L. MNDO calculations of bond strengths in alkanes. React Kinet Catal Lett 51, 95–99 (1993). https://doi.org/10.1007/BF02062483
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DOI: https://doi.org/10.1007/BF02062483