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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 shu

Theoretical Study on Pyrolysis of Mononitrate Esters

1.
Department of Chemistry,Nanjing University of Science and Technology,Nanjing 210094

Received Date: 11 July 1996
Available Online: 15 January 1997

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.
- Nitric esters,
- Pyrolysis,
- AM1 method,
- RHF ealculation,
- UHF calculation
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