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Gökçen A. Çiftcioğlu and Carl Trindle Computational estimates of thermochemistry and pKa values of cyclopropenyl imine superbases International Journal of Quantum Chemistry 114

Article first published online: 5 NOV 2013 | DOI: 10.1002/qua.24576

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Thermochemical properties of superbase species derived from cyclopropeneimine are estimated by modeling a series of isodesmic reactions. Proton affinities, gas phase basicities, and pKa values are well-represented by calculations. The relative base strengths in gas are enhanced by alkyl substitution, either by methyl groups or larger species. In acetonitrile solution, alkyl substitution instead seems to weaken the base.

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