Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages

Verónica Barone, Andrew Koller, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

We have calculated the geometrical structure, relative stability, and nitrogen chemical shifts of five boron nitride hollow octahedral cages using density functional theory. Our results show three typical ranges for nitrogen chemical shifts corresponding to each of the nonequivalent magnetic sites of the N atoms. The principal component of the electric field gradient tensor at each 14N site in boron nitride cages is predicted to be much smaller than the corresponding value in borazine, which should reflect in sharper spectral lines and much better resolution.

Original languageEnglish
Pages (from-to)10844-10847
Number of pages4
JournalJournal of Physical Chemistry A
Volume110
Issue number37
DOIs
StatePublished - Sep 21 2006

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