1H 和 13C NMR 化学位移归属的螺环环丙叉基和甲氧基富勒烯用 DFT-GIAO 方法。

1H and 13C NMR chemical shift assignments of spiro-cycloalkylidenehomo- and methanofullerenes by the DFT-GIAO method.

机构信息

The Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 141 Prospekt Oktyabrya, Ufa 450075, Russian Federation.

出版信息

Magn Reson Chem. 2011 Jun;49(6):378-84. doi: 10.1002/mrc.2756. Epub 2011 Mar 31.

DOI:10.1002/mrc.2756

PMID:21452349

Abstract

The (1)H and (13)C NMR chemical shifts of spiro-cycloalkylidene[60]fullerenes were assigned using experimental NMR data and the Density Functional Theory (DFT)-Gauge Independence Of Atomic Orbitals method (GAIO) calculation method in the Perdew Burke Ernzerhof (PBE)/3z approach. The calculated values of the (13)C NMR chemical shifts adequately reproduce the experimental values at this quantum chemistry approach. Similar assignments will be helpful for (13)C NMR spectral analysis of homo- and methano[60]fullerene derivatives for structure elucidation and to determine the influence of fullerene frames on substituents and the influence of substituents on fullerene cores.

摘要

使用实验 NMR 数据和密度泛函理论（DFT）-原子轨道无关性（GAIO）计算方法（Perdew Burke Ernzerhof（PBE）/3z 方法），对螺环环丙叉[60]富勒烯的（1）H 和（13）C NMR 化学位移进行了分配。在这种量子化学方法中，（13）C NMR 化学位移的计算值很好地再现了实验值。类似的分配将有助于同系物和甲氧基[60]富勒烯衍生物的（13）C NMR 光谱分析，以确定富勒烯骨架对取代基的影响以及取代基对富勒烯核的影响。