title: Indo-mo investigation of gas-phase acidities of carbamates and thiocarbamates.
abstract: 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.
authors.affiliation: Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
authors.forename: R
authors.initials: R
authors.lastname: Hilal
authors.forename: M M
authors.initials: MM
authors.lastname: Hamed
authors.forename: H
authors.initials: H
authors.lastname: Moustafa