Conformation and dynamics of the ligand shell of a water-soluble Au102 nanoparticle

Nature Communications
Kirsi SalorinneHannu Häkkinen

Abstract

Inorganic nanoparticles, stabilized by a passivating layer of organic molecules, form a versatile class of nanostructured materials with potential applications in material chemistry, nanoscale physics, nanomedicine and structural biology. While the structure of the nanoparticle core is often known to atomic precision, gaining precise structural and dynamical information on the organic layer poses a major challenge. Here we report a full assignment of (1)H and (13)C NMR shifts to all ligands of a water-soluble, atomically precise, 102-atom gold nanoparticle stabilized by 44 para-mercaptobenzoic acid ligands in solution, by using a combination of multidimensional NMR methods, density functional theory calculations and molecular dynamics simulations. Molecular dynamics simulations augment the data by giving information about the ligand disorder and visualization of possible distinct ligand conformations of the most dynamic ligands. The method demonstrated here opens a way to controllable strategies for functionalization of ligated nanoparticles for applications.

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Citations

Oct 11, 2016·Journal of the American Chemical Society·Megalamane S BootharajuOsman M Bakr
Nov 1, 2016·Journal of the American Chemical Society·Mohammad J AlhilalyOsman M Bakr
Jan 10, 2017·Journal of the American Chemical Society·Megalamane S BootharajuJean-Marie Basset
Jul 21, 2017·Accounts of Chemical Research·K R KrishnadasThalappil Pradeep
Jul 18, 2017·ACS Applied Materials & Interfaces·Jiale LiuBai Yang
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May 10, 2019·Nanotechnology·Guy ZuberManuela Chiper
Dec 12, 2017·Physical Chemistry Chemical Physics : PCCP·Dongyue LiangQiang Cui
Sep 1, 2018·Nanoscale Horizons : the Home for Rapid Reports of Exceptional Significance in Nanoscience and Nanotechnolgy·G Salassa, T Bürgi
Nov 1, 2020·Nature Communications·Yitao CaoJianping Xie
Dec 19, 2019·Journal of the American Chemical Society·Yan ZhaoZhikun Wu
Dec 18, 2020·Frontiers in Molecular Biosciences·Alex Bunker, Tomasz Róg
Apr 15, 2021·Nature Communications·Sami Malola, Hannu Häkkinen
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Mar 17, 2020·ACS Applied Materials & Interfaces·Jose V RivalEdakkattuparambil Sidharth Shibu
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Feb 14, 2019·Journal of Chemical Theory and Computation·Sebastian Franco-UlloaMarco De Vivo

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Methods Mentioned

BETA
transmission electron microscopy
X-ray
nuclear
NMR
chemical shift

Software Mentioned

GROMACS
Quantum Espresso
VnmrJ4
GPAW
Agilent
AMBER
VnmrJ2
Varian

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