Additivity in the deuterium quadrupole coupling constants of azines

Abstract

A previously developed concept for the calculation of deuterium quadrupole coupling constants using basis sets of local high quality is applied to benzene and related azines. The deuterium quadrupole coupling constant is strongly correlated to the bond length, but in this work the bond length is kept constant to study the additional direct effects of the electronic structure changes in this class of compounds. It is found that the coupling constants of the higher azines can be predicted by additive increments obtained from the couplings in pyridine.