Indo-mo investigation of gas-phase acidities of carbamates and thiocarbamates.
Gas-phase anion proton affinities of carbamic (I), thiol- (II), thio- (III) and dithiocarbamic (IV) acids are calculated by the INDO-MO method employing energy gradients for full geometry optimizations. The effect of d-type functions on sulphur on the calculated proton affinities has been examined. Detailed energy partitioning analysis enabled a much better understanding of the protonation process. Energetics of the isomerization II --> III have been computed and discussed.
Hilal
R
R
Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
Hamed
M M
MM
Moustafa
H
H