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Theoretical insights into the formation of thiolate-protected nanoparticles from gold (III) chloride |
| Zhang Xue-Na (张学娜)a b c, Wang Rong (汪蓉)a b c, Xue Gi (薛奇)a b c |
a Department of Polymer Science and Engineering, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;
b Key Laboratory of High Performance Polymer Materials and Technology of Ministry of Education, Nanjing University, Nanjing 210093, China;
c State Key Laboratory of Coordination Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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Abstract Reaction pathways for the formation of thiolate-gold nanoparticles are investigated by density functional theory (DFT) and a new mechanism upon solvent polarity and tetraalkylammonium is obtained. In solvents with high polarities, [Au(I)SR]n polymers can be formed as the precursor of metal ions prior to the addition of a reducing agent; while a product of [Cl…AuCl(HSR)] is identified as the precursor in solvents with low polarities, such as toluene and chloroform. In addition, tetraalkylammonium also has an obvious effect on the reactions when it is used as a phase transfer agent in the two-phase synthesis. These findings offer a systematic analysis on the pathways to thiolate-stabilized nanoparticles and give a favorable explanation by comparison with those in an experimental system.
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Received: 11 November 2013
Revised: 24 January 2014
Accepted manuscript online:
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PACS:
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82.30.-b
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(Specific chemical reactions; reaction mechanisms)
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82.20.Wt
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(Computational modeling; simulation)
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82.20.Yn
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(Solvent effects on reactivity)
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| Fund: Project supported by the National Basic Research Program of China (Grant Nos. 2012CB821500 and 2010CB923303), the National Natural Science Foundation of China (Grant Nos. 51133002 and 21074053), and the Program for Changjiang Scholars and Innovative Research Team in University, China. |
Corresponding Authors:
Wang Rong, Xue Gi
E-mail: wangrong@nju.edu.cn;xuegi@nju.deu.cn
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Cite this article:
Zhang Xue-Na (张学娜), Wang Rong (汪蓉), Xue Gi (薛奇) Theoretical insights into the formation of thiolate-protected nanoparticles from gold (III) chloride 2014 Chin. Phys. B 23 098201
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