ISSN:
1432-2234
Keywords:
2,2′-Bipyrrole
;
Rotational barrier
;
MO calculations
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The rotational potential around the interannular bond in 2,2′-bipyrrole has been calculated making use of standard minimal STO-3G and split valence 4-31G basis sets. Geometrical optimization concerning the most significant interannular internal parameters has been performed with both basis sets. The trans conformer is predicted to be more stable than the cis. The minimal basis set predicts the existence of a cisoid-gauche minimum which after limited optimization becomes very shallow and it seems to be an artifact of the rigid rotor approximation. At 4-31G level, both the trans and cis conformers represent maxima in the potential curve and two gauche minima appear at θ=46.0° and θ=147.6°, the latter being the absolute minimum. The absolute maximum of the potential curve corresponds to the cis conformer.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00526291
