Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 1 of 1
Full-Text Articles in Chemistry
An Ab Initio Investigation Of The Stabilization Of Selected Β-Substituted Ethyl Cations And Α-Substituted Methyl Cations, Julia C. White, Robert J. Cave, Ernest R. Davidson
An Ab Initio Investigation Of The Stabilization Of Selected Β-Substituted Ethyl Cations And Α-Substituted Methyl Cations, Julia C. White, Robert J. Cave, Ernest R. Davidson
All HMC Faculty Publications and Research
In this study, we calculate the stabilization of β-substituted ethyl cations (R = H, Li, BeH, BH_2, CH_3, NH_2, OH, F, Na, MgH, AlH_2, SiH_3, PH_2, SH, Cl) and α-substituted methyl cations (R = H, Li, CH_3, NH_2, OH, F, Na, SiH_3, PH_2, SH, Cl) in order to obtain a relationship between the nature of the substituent and the degree of stabilization of the cation. Results show that the stabilization energy is related to the electronegativity of the β substituents, but not the α substituents. The rotational barrier of the β-substituted ethyl cation is linearly related to the Mulliken population …