Effect of fluoro substituents and central atom nature on chiral derivatives of bisdiphenylborates and isoelectronic structures

摘要

A DFT study of the geometrical, electronic, and energetic parameters of homo- and heterochiral complexes of fluoro derivatives of diphenylborate and isoelectronic structures where the central atom has been substituted by carbon and nitrogen has been carried out. The results have allowed correlation of the relative energies (hetero- minus homochiral complex) versus the presence of fluorine in the different positions on the aromatic rings and the presence of different central atoms. Other correlations between geometrical parameters and the relative energy have also been found. Some of the predictions have been confirmed with the calculation of new derivatives. © 2005 Elsevier Ltd. All rights reserved.