title: Theoretical study on the ring-opening isomerization reaction mechanism of the ring isomers of N8H8.
abstract: Ring-opening isomerization from ring-shaped isomers to chain-shaped isomers of N(8)H(8) has been studied by a density function B3LYP method at 6-311+ +G** level. 20 ring-shaped isomers have been found to be able to transform into chain-shaped isomers, with 20 possible transition states got by ring-opening structure optimization. Furthermore, the ring-openings have been found in the longer N-N single bond by analyzing the length change of N-N bond of ring-shaped isomers in ring-opening processes. In addition, with the activation energies in ring-opening processes, the differences of the activation energies in isomerization between the isomers have been found according to the classification of rings. The activation energies in ring-opening isomerization of six-membered ring-shaped isomers are higher than that of the four-membered ring-shaped isomers. It indicates that six-membered ring-shaped isomers difficult in ring-opening in the isomerization are the steadiest ring-shaped isomers of N(8)H(8) while four-membered ring-shaped isomers easy in ring-opening are the most unstable.
authors: Department of Chemistry, Sichuan Normal University, Chengdu, People's Republic of China.
authors: Han-Ying
authors: HY
authors: Wu
authors: Wan-Fei
authors: WF
authors: Cai
authors: Lai-Cai
authors: LC
authors: Li
authors: An-Min
authors: AM
authors: Tian
authors: Ning-Bew
authors: NB
authors: Wong