Quantum-chemical calculations of O-O bond strengths in organic hydrotrioxides |
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| Authors: | S L Khursan V Y Shereshovets |
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| Institution: | (1) Bashkortostan State University, 32 ul. Frunze, 450074 Ufa, Russian Federation;(2) Institute of Organic Chemistry, Ufa Scientific Center of the Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054 Ufa, Russian Federation |
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| Abstract: | The O-O bond strengths in ten organic hydrotrioxides have been calculated by semiempirical MNDO and AMI methods. The RO-OOH bond strength is independent of the nature of substituent R and is equal to 20.4±1.1 kcal mol–1 (AM1). The influence of the inductive effect of substituent R on the value ofD(ROO-OH) has been established.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 1129–1131, May, 1996. |
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| Keywords: | polyoxides bond strength quantum-chemical calculations |
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