Trihalomethyl Cations and Their Superelectrophilic Activation1
Journal of the American Chemical Society1996Vol. 118(6), pp. 1446–1451
Citations Over TimeTop 13% of 1996 papers
George A. Olah, Golam Rasul, Andrei K. Yudin, Arwed Burrichter, G. K. Surya Prakash, A. L. Chistyakov, И. В. Станкевич, I. S. Akhrem, N. P. Gambaryan, M. E. Vol'pin
Abstract
Ab initio molecular orbital and density functional theory (DFT) calculations were performed to investigate energies, geometries, and reactivities of halomethyl cations and their protonated analogues. On the basis of calculated energies the observed superelectrophilic activation of the halomethyl cations in superacid solutions is discussed. The protonated halomethyl cations have considerable kinetic and thermodynamic stability. 13C NMR chemical shifts of selected systems were calculated by IGLO method and compared with experimental data.
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