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Specificities of boron disubstituted sumanenes.
MedLine Citation:
PMID:  23149762     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
In this article we focused on computational research of sumanenes disubstituted by boron where the two carbon atoms are substituted by two boron atoms. Disubstitution of rim carbon atoms with boron atoms significantly affected the geometry of the bowl. The main stability factors were used to determine the stability of isomers. The most stable, the shallowest and the deepest isomers were subjected to further study of NMR parameters, chemical shielding and NICS, aromaticity, bowl to bowl inversion barrier and NBO/NPA analysis. The introduction of boron atoms significantly affected the above parameters, changing the aromatic nature of rings, reducing bowl to bowl inversion barrier and produced charge transfer. The NICS are correlated with bowl depth having the result that the function of the fourth degree of bowl depth does not only correlate well to the bowl to bowl inversion barrier with bowl depth, but also finely correlates the change of the NICS and NICSzz with bowl depth.
Authors:
Stevan Armaković; Sanja J Armaković; Jovan P Setrajčić; Ljubiša D Džambas
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-11-13
Journal Detail:
Title:  Journal of molecular modeling     Volume:  -     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Nov 
Date Detail:
Created Date:  2012-11-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Affiliation:
Department of Physics, Faculty of Sciences, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Serbia, stevan.armakovic@df.uns.ac.rs.
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