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Density Functional Calculations of the Anisotropic Effects of Borazine and 1,3,2,4-Diazadiboretidine

  • On the basis of the nucleus-independent chemical shift (NICS) concept, the anisotropic effects of two inorganic rings, namely, borazine and planar 1,3,2,4-diazadiboretidine, are quantitatively calculated and visualized as isochemical shielding surfaces (ICSSs). Dissection of magnetic shielding values along the three Cartesian axes into contributions from s and p bonds by the natural chemical shieldingnatural bond orbital (NCSNBO) method revealed that their appearance is not a simple reflection of the extent of (anti)aromaticity.

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Metadaten
Author:Marija Baranac-Stojanovic, Andreas Koch, Erich Kleinpeter
DOI:https://doi.org/10.1002/cphc.201200732
ISSN:1439-4235 (print)
Parent Title (English):ChemPhysChem : a European journal of chemical physics and physical chemistry
Publisher:Wiley-VCH
Place of publication:Weinheim
Document Type:Article
Language:English
Year of first Publication:2012
Year of Completion:2012
Release Date:2017/03/26
Tag:B,N heterocycles; NMR spectroscopy; anisotropic effects; aromaticity; density functional calculations
Volume:13
Issue:17
Pagenumber:9
First Page:3803
Last Page:3811
Funder:Ministry of Education and Science of the Republic of Serbia [172020]; Deutscher Akademischer Austauschdienst (DAAD) [504 252 70]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert