Theoretical nitrogen NMR chemical shifts in octahedral boron nitride cages

被引：26

作者：

Barone, Veronica ^{[1
]}

Koller, Andrew ^{[1
]}

Scuseria, Gustavo E. ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 37期

关键词：

D O I：

10.1021/jp063792d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 N-14 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.

引用

页码：10844 / 10847

页数：4

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[1] Improved NMR chemical shifts in density functional theory [J].