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Quantification of the aromaticity of 2-Alkylidenethiazolines subjected to push-pull activity

  • 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.

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Metadaten
Author:Marija Baranac-Stojanovic, Erich Keinpeter
DOI:https://doi.org/10.1021/jo200294f
ISSN:0022-3263 (print)
Parent Title (English):The journal of organic chemistry
Publisher:American Chemical Society
Place of publication:Washington
Document Type:Article
Language:English
Year of first Publication:2011
Year of Completion:2011
Release Date:2017/03/26
Volume:76
Issue:10
Pagenumber:11
First Page:3861
Last Page:3871
Funder:Ministry of Science of the Republic of Serbia; Deutscher Akademischer Austauschdienst (DAAD) [504 252 70]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert