17O and 13C NMR/ab Initio/IGLO/GIAO-MP2 Study of Oxonium and Carboxonium Ions (Dications) and Comparison with Experimental Data1

GA Olah, A Burrichter, G Rasul, R Gnann…

Index: Olah, George A.; Burrichter, Arwed; Rasul, Golam; Gnann, Robert; Christe, Karl O.; Prakash, G. K. Surya Journal of the American Chemical Society, 1997 , vol. 119, # 34 p. 8035 - 8042

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Citation Number: 37

Abstract

A series of oxonium and carboxonium ions and their corresponding protonated dications were investigated by ab initio/IGLO/GIAO-MP2 methods. The calculated 17O and 13C NMR chemical shifts were compared with the solution phase experimental data for the monocations. The structures and energies of a number of oxonium and carboxonium dications and the effect of diprotonation on the 17O and 13C NMR chemical shifts were ...