6533b86dfe1ef96bd12c948c
RESEARCH PRODUCT
Conformational behaviour of 2,2?-bipyrrole
Enrique OrtíFrancisco TomásJosé Sánchez-marínsubject
Maxima and minimaValence (chemistry)Computational chemistryChemistryGaussian orbitalAbsolute maximumChiropracticsRigid rotorPhysical and Theoretical ChemistryMaximaConformational isomerismMolecular physicsBasis setdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1986-01-01 | Theoretica Chimica Acta |