• search hit 1 of 2
Back to Result List

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.

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics
Author:Marija Baranac-Stojanovic, Andreas Koch, Erich Kleinpeter
ISSN:1439-4235 (print)
Parent Title (English):ChemPhysChem : a European journal of chemical physics and physical chemistry
Place of publication:Weinheim
Document Type:Article
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
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