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Citation:
ng Xue-Dong, Xiao He-Ming. Theoretical Study on Pyrolysis of Mononitrate Esters[J]. Acta Physico-Chimica Sinica,
;1997, 13(01): 36-41.
doi:
10.3866/PKU.WHXB19970107
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The pyrolysis reactions of ten mononitrate esters have been studied by using SCFAM1-MO method. The effect of alkyl substitution on the mechanism of reactions is discussed. UHF calculations show that homolysis of O-NO2 bond into two radicals RCH2O•and•NO2 has lower activation energy and is the main way of pyrolysis. However, RHF calculations indicate that breaking of O-NO2 is a α-H transition elimination reaction with products RCHO and HONO and quite high activation energy, and can't occur when there are more than two alkyl substitution groups on α-C. The cleavage of C-O bond has also been studied by UHF and RHF calculations.
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Keywords:
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Nitric esters
, - Pyrolysis,
- AM1 method,
- RHF ealculation,
- UHF calculation
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