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.
Author details: | Marija Baranac-StojanovicORCiD, Andreas KochORCiDGND, Erich KleinpeterORCiDGND |
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DOI: | https://doi.org/10.1002/cphc.201200732 |
ISSN: | 1439-4235 |
Title of parent work (English): | ChemPhysChem : a European journal of chemical physics and physical chemistry |
Publisher: | Wiley-VCH |
Place of publishing: | Weinheim |
Publication type: | Article |
Language: | English |
Year of first publication: | 2012 |
Publication year: | 2012 |
Release date: | 2017/03/26 |
Tag: | B,N heterocycles; NMR spectroscopy; anisotropic effects; aromaticity; density functional calculations |
Volume: | 13 |
Issue: | 17 |
Number of pages: | 9 |
First page: | 3803 |
Last Page: | 3811 |
Funding institution: | 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 |