Fariba Taghavi
Presently Tarbiat Modares University
[ 1 ] - 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 o...
Co-Authors