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

页码：209 / 214

页数：6

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