
%0 Journal Article
%A Riggs, NV 
%T An <I>ab initio</I> Study of the Equilibrium Structures of Prop-2-ynamine (Propargylamine) and the Transition Structures Connecting Them
%J Australian Journal of Chemistry
%D 1987/03/01
%V 40
%N 3
%P 435-441
%K 
%R https://doi.org/10.1071/CH9870435
%U https://www.publish.csiro.au/paper/CH9870435 
%X Optimization with the 3-21G and 3-21G(N*) basis sets finds, in agreement with previous ab initio  studies and the experimental result, the anti conformation of prop-2-ynamine to be of lowest energy and, after zero-point vibrational -energy ( Ezpv ) corrections, the gauche form to lie 11 kJ mol-l higher; by vibrational analysis, both are confirmed as equilibrium structures. The synform was not able to be optimized with the 3.21G basis set but, with the 3-21G(N*) basis set, is found to lie 8.6 kJ mol-1 (after Ezpv corrections) above the gauche form, and is shown by vibrational analysis to be a transition structure connecting enantiomeric gauche forms by internal rotation about the N-C bond. The transition structure connecting gauche and anti forms by internal rotation lies 6.3 kJ mol-1 (after Ezpv corrections) above the gauche form, and the transition structure for inversion at the nitrogen atom lies 31.1 kJ mol- l (after Ezpvcorrections) above the anti form. 
