Abstract
The reaction intermediate of addition reaction of iodine to ethylene has been found to be the cyclic ethylene iodonium ion by pseudo-potential valence-electron only ab initio method. The structure of transition state of the ring opening of oxirane by nucleophilic attack of NH -2 ion (a trans mode attack) has been studied. The reaction pathways of two chemical reactions have been studied by means of finding the coordinate-independent “reaction path” —IRC (intrinsic reaction coordinate proposed by Fukui). The reactions studied by such method are the rearrangement of vinylidene to acetylene and 1,2-cyclo-addition of singlet oxygen to vinylamine.
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References
Jin Suqian (S.Q.Jin) and Liu Ruozhuang (R.Z.Liu), Int. J. Quantum Cheau, 25, 699(1984) (and the literature cited there in.)
Yu Jianguo (J.G.Yu) and Liu Ruozhuang (R.Z.Liu), Kexue Tongbao (Science Lett.), (Chin. Id.) 29(6), 383(1984); ibid. (Eng. Ed) 29(7), 988 (1984)
H Fujimoto et al, Tetrahedron Lett., 25(46), 5339(1984).
Liu Ruozhuang (R.Z.Liu) and Yu Jianguo (J.G.Yu), Acta Physico-Chimica Sinica. 1(1), 49(1985).
Liu Ruozhuang (R.Z.Liu), unpublished result.
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© 1986 D. Reidel Publishing Company
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Liu, R.Z. (1986). Quantum Chemical Studies on Reaction Mechanism and Reaction Path. In: Smith, V.H., Schaefer, H.F., Morokuma, K. (eds) Applied Quantum Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4746-7_7
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DOI: https://doi.org/10.1007/978-94-009-4746-7_7
Publisher Name: Springer, Dordrecht
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