Keinpeter, Erich

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Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity

Baranac-Stojanović, Marija; Keinpeter, Erich

(Amer Chemical Soc, Washington, 2011)

TY  - JOUR
AU  - Baranac-Stojanović, Marija
AU  - Keinpeter, Erich
PY  - 2011
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/1338
AB  - 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.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Organic Chemistry
T1  - Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity
VL  - 76
IS  - 10
SP  - 3861
EP  - 3871
DO  - 10.1021/jo200294f
UR  - Kon_2176
ER  - 
@article{
author = "Baranac-Stojanović, Marija and Keinpeter, Erich",
year = "2011",
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 (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.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Organic Chemistry",
title = "Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity",
volume = "76",
number = "10",
pages = "3861-3871",
doi = "10.1021/jo200294f",
url = "Kon_2176"
}
Baranac-Stojanović, M.,& Keinpeter, E.. (2011). Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity. in Journal of Organic Chemistry
Amer Chemical Soc, Washington., 76(10), 3861-3871.
https://doi.org/10.1021/jo200294f
Kon_2176
Baranac-Stojanović M, Keinpeter E. Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity. in Journal of Organic Chemistry. 2011;76(10):3861-3871.
doi:10.1021/jo200294f
Kon_2176 .
Baranac-Stojanović, Marija, Keinpeter, Erich, "Quantification of the Aromaticity of 2-Alkylidenethiazolines Subjected to Push-Pull Activity" in Journal of Organic Chemistry, 76, no. 10 (2011):3861-3871,
https://doi.org/10.1021/jo200294f .,
Kon_2176 .
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