
TY  - JOUR
A1  - Riggs, NV 
T1  - An <I>ab initio</I> Study of the Equilibrium Structures of Prop-2-ynamine (Propargylamine) and the Transition Structures Connecting Them
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1987
VL  - 40
IS  - 3
SP  - 435
EP  - 441
KW  - 
UR  - https://doi.org/10.1071/CH9870435 
N2  - 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. 
ER  -

