Studies on Isomerization and Thermal Eliminaton of Dinitrodiazophenol Using AM1 Met Method

Chem. J. Chinese Universities ›› 1995, Vol. 16 ›› Issue (11): 1793.

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Studies on Isomerization and Thermal Eliminaton of Dinitrodiazophenol Using AM1 Met Method

LI Yong-Hong¹, WANG Sheng¹, HONG San-Guo¹, XIAO He-Ming²

1. Department of Chemistry, Jiangxi Normal University, Nanchang, 330027;
2. Department of Chemistry, Nanjing University of Science and Technology

Received:1994-11-21 Revised:1995-07-06 Online:1995-11-24 Published:1995-11-24

Abstract

Abstract: he isomerization and thermal elimination of dinitrodiazophenol (DDNP)were investigated by using the AM1 method.The resuIts showed that the quinoid isomer is more stable than cyclic isomer; the activation energy of the isomerization(quinoid isomer→cyclic isomer)is 181.506 kJ/mol; the activation energies of eliminating NO₂on atom C(6)and C(4) of quinoid isomer are 120.361 kJ/mol and 130.273 kJ/mol,respectively; and those ofcyclic isomers are 131. 808 and 122. 708 kJ/mol,respectively.

Key words: Dinitrodiazophenol, Isomerization, Thermal elimination, Transition state

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LI Yong-Hong, WANG Sheng, HONG San-Guo, XIAO He-Ming. Studies on Isomerization and Thermal Eliminaton of Dinitrodiazophenol Using AM1 Met Method[J]. Chem. J. Chinese Universities, 1995, 16(11): 1793.

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Studies on Isomerization and Thermal Eliminaton of Dinitrodiazophenol Using AM1 Met Method

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