Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center

In the first part of this work, correlation between optical activity and elements of magnetic susceptibility tensor (MST) for five classes of model small molecules containing a single chiral center has been studied using quantum computational techniques at DFT-B3LYP level of theory with 6-311G basis set. Several molecular properties are used to reduce the MST elements prior to the examination of the correlation. This study showed a close correlation between optical activity and the off-diagonal MST elements reduced by the electronic spatial extent r2 . In the second part of this work, effects of the type of substitutions and their distances from the chiral center on the optical activity of these molecules have been investigated. Results of this work show that optical activity is reduced effectively upon distancing the substitution groups from the chiral center. Furthermore, the set of substitutions with higher electron densities and larger differences in their electronic structures result in higher optical activity.