Abstract
The dissociation energy of the C-H bonds in hydrocarbons, alcohols, and ethers were calculated by semiempirical MNDO, AM1, and PM3 methods. The average error of calculations of theD(C-H) values by using various quantum-chemical methods is 1.3 kcal mol−1.
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2858–2861, December, 1996.
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Timergazin, K.K., Khursan, S.L. Quantum-chemical calculations of the dissociation energy of the C-H bond in hydrocarbons, alcohols, and ethers. Russ Chem Bull 45, 2709–2712 (1996). https://doi.org/10.1007/BF01430627
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DOI: https://doi.org/10.1007/BF01430627