Parity Violation Energy Difference calculation of atropisomers

Abstract

Enantiomers have a different energy due to the parity violation effects. Up to now, these effects are difficult to calculate and their final effect on the choice of one enantiomer in the homochirality issue is still a matter of debate. Nevertheless, many scientists support the role of this tiny energy difference in the triggering of homochirality. In this work, we studied the energy difference in atropisomers, a class of stereoisomers in which the chirality is given by the block of rotation around one bond. Atropisomers might have a low energy barrier for the interconversion and this is interesting for the equilibration of the two enantiomers and the choice of the most stable enantiomer. Moreover, structures might be extended like in the case of polymers or crystals having helical framework and thus giving an additive effect on the parity violation energy of the whole structure. The parity violation energy difference here is discussed with the correlation on the general structure of the final molecule giving a qualitative model to predict the sign of local contributions of atoms.