An ab initio Study on Proton Transfer Reactions of NH3R++NHR2(R=H,CH3)

Abstract

Abstract: Proton transfer processes of the system NH₄⁺+NH₃→NH₃+NH₄⁺, NH₄⁺+NH₂CH₃→NH₃+NH₃CH₃⁺, NH₄⁺+NH(CH₃)₂→NH₃+NH₂(CH₃)₂⁺and NH₃CH₃⁺+NH₂CH₃→NH₂CH³+NH₃CH₃⁺have been studied by ab initio SCF method at RHF/6-31G^*level. The results show that: (1) there are two potential wells on each potential surface of these four systems and the proton transfers directly along the line between the two nitrogen atoms; (2) the methyl substitutent in the molecule which accepts proton promotes the proton transfer and that in the molecule which donates proton hinders the proton transfer.

Key words: Proton transfer, Reactive mechanism, ab initiomethod, Methyl substituting effect

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FENG Da-Cheng, CAI Zheng-Ting, JU Guan-Zhi, DENG Cong-Hao . An ab initio Study on Proton Transfer Reactions of NH₃R⁺+NHR₂(R=H,CH₃)[J]. Chem. J. Chinese Universities, 1995, 16(7): 1078.

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An ab initio Study on Proton Transfer Reactions of NH₃R⁺+NHR₂(R=H,CH₃)

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