13C chemical shifts in octanethiols adsorbed on gold:: a theoretical study

被引：2
|
作者：
de Dios, AC [1 ]
Abraham, AE [1 ]
机构：
[1] Georgetown Univ, Dept Chem, Washington, DC 20057 USA
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2002年 / 602卷
基金：
美国国家科学基金会;
关键词：
Au nanoparticles; octanethiol; C-13 NMR chemical shifts;
D O I：
10.1016/S0022-2860(01)00735-9
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：
Clusters consisting of [AU(3)SC(8)H(17)](2+) and [AU(5)Cl(4)SC(8)H(17)] are employed in ab initio shielding calculations to model octanethiols adsorbed on the surface of gold nanoparticles. The isotropic shielding and its principal components are calculated using the coupled Hartree-Fock gauge-including atomic orbital (CHF-GIAO) method. The computed values compare favorably with those observed in solid state nuclear magnetic resonance (NNR) measurements of octanethiol-coated gold nanoparticles. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：209 / 214
页数：6
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