Planar in Brooker's mode and twisted in Reichardt's mode: defying the steric forces in biphenyl types of zwitterionic systems through metameric resonance stabilizations
Sanyasi Sitha
Abstract
in the above case using the ωB97xD method). When the steric repulsions are in their full potentials at the ring junction site, attainment of a conformational planarity by any biaryl type of system has not been reported previously. Without reducing the steric constraints or even without inducing any attractive forces, determining what other factors were responsible for defying the steric forces is the main focus of this investigation. Using the results of quantum mechanical computations of NBO, rotational barriers, and other saddle points (metastable conformations in singlet and triplet surfaces) in the potential energy surfaces, the dominant contribution of the resonance stabilized quinonoid form to the ground state was delineated as the possible reason for this unusual behaviour.