Simulation théorique de la torsion par liaison hydrogène de la 2,2-biquinoléine à l'état fondamental

Abstract

Application of the semi-empirical AMI method gives significant evidence of the conformation of the isolated 2,2′-biquinoline (2,2′-BQ) in its ground state. The results obtained on the one hand by Fraga's method in which the molecule is simulated by the hydrogen bonding between a water molecule and the 2,2′-BQ, and on the other hand by CNDO calculations using Mataga's model, are in good agreement with the experimental results. They indicate that the spectral changes of 2,2′-BQ in its ground state in protonic media are caused by a trans-cis transformation resulting from a rotation around the single CC bond which links the two quinoline rings of the molecule