
TY  - JOUR
A1  - Riggs, NV 
A1  - Radom, L 
T1  - <I>Ab initio</I> Studies on Hydrazines: 1H-Pyrrol-1-amine (N-Aminopyrrole)
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1988
VL  - 41
IS  - 3
SP  - 397
EP  - 403
KW  - 
UR  - https://doi.org/10.1071/CH9880397 
N2  - The geometries of four stationary structures of 1H-pyrrol-1-amine have been optimized with the 3-21G and 3-21G(N*) basis sets. The lowest- energy and only equilibrium structure is the 'perpendicular' CS form (4) in which a pyramidal NH2 group is bisected by the plane of the pyrrole ring. The transition structure for inversion at the NH2 group is the perpendicular C2V form (2). After zero-point vibrational -energy corrections, it lies 24.5 kJ mol-1 [3-21G(N*)] above (4). The transition structure for rotation about the N-NH2 bond is the 'parallel' CS form (3) in which a plane of symmetry bisects both the pyrrole ring and the attached pyramidal NH2 group; it lies 26.5 kJ mol-1 above (4). The planar C2V structure (1) is a second-order saddle point lying 69.4 kJ mol-1 above (4). The spacing of NH-stretching frequencies calculated for the equilibrium structure (4) of 1H-pyrrol-1-amine is in the range for normal primary amines, unlike that for 1,1-dimethylhydrazine. 
ER  -

