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Citation: ng Xue-Dong, Xiao He-Ming. Theoreticl Studies on the Pyrolysis of Polynitric Esters[J]. Acta Physico-Chimica Sinica, ;1998, 14(01): 33-38. doi: 10.3866/PKU.WHXB19980107 shu

Theoreticl Studies on the Pyrolysis of Polynitric Esters

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

Received Date: 28 April 1997
Available Online: 15 January 1998

The pyrolysis reactions of four polynitric esters at twelve conformations have been calculated using SCF-MO-AM1 method at RHF and UHF levels respectively. It has been found that homolysis of O-NO2 bond into two radicals RCH2O•and •NO2 has lower activation energy and is the main path way of pyrolysis. α-H transition elimination reaction of breaking O-NO2with the products RCHO and HONO has quite high activation energy. A od linear relationship exists between the activation energy of homolysis of O-NO2 and the Wiberg bond order of this bond.
- Nitric esters,
- Conformation,
- Pyrolysis,
- Activation energy,
- AMlmethod,
- RHF calculation,
- UHF calculation
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