TY  - JOUR
A1  - Baranac-Stojanovic, Marija
A1  - Keinpeter, Erich
T1  - Quantification of the aromaticity of 2-Alkylidenethiazolines subjected to push-pull activity
JF  - The journal of organic chemistry
N2  - 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 (pi*/pi) 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.
Y1  - 2011
U6  - https://doi.org/10.1021/jo200294f
SN  - 0022-3263
VL  - 76
IS  - 10
SP  - 3861
EP  - 3871
PB  - American Chemical Society
CY  - Washington
ER  -