title: Quantification of the aromaticity of 2-alkylidenethiazolines subjected to push-pull activity.
abstract: Through-space NMR shieldings (TSNMRSs) of a series of 2-alkylidenethiazolines subjected to push-pull activity have been calculated by the GIAO method employing the nucleus-independent chemical shift (NICS) concept and visualized as iso-chemical-shielding surfaces (ICSSs). The ICSSs were applied to quantify and visualize the degree of aromaticity of the studied compounds, which has been shown to be in excellent correlation with the push-pull behavior, quantified by the quotient (π*/π) method. Dissection of the absolute magnetic shielding values into individual contributions of bonds and lone pairs by the natural chemical shielding-natural bond orbital (NCS-NBO) analysis has revealed unexpected details.
authors.affiliation: Faculty of Chemistry, University of Belgrade, Studentski trg 16, P.O. Box 158, 11000 Belgrade, Serbia. mbaranac@chem.bg.ac.rs
authors.forename: Marija
authors.initials: M
authors.lastname: Baranac-Stojanović
authors.forename: Erich
authors.initials: E
authors.lastname: Kleinpeter