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Data from: Implications of Byproduct Chemistry in Nanoparticle Synthesis

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Data from: Implications of Byproduct Chemistry in Nanoparticle Synthesis

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Stappen, Frederick N.; Enemark-Rasmussen, Kasper; Junor, Glen P.; Clausen, Mads H.; Zhang, Jingdong; Engelbrekt, Christian (2019). Data from: Implications of Byproduct Chemistry in Nanoparticle Synthesis. UC San Diego Library Digital Collections.


Abstract: Byproducts in metal nanoparticle synthesis can interfere with nanomaterial formation and self-assembly, as well as the perceived nanomaterial properties. Such syntheses go through a complicated series of intermediates, making it difficult to predict byproduct chemistry and challenging to determine experimentally. By a combined experimental and theoretical approach, the formation of organic byproducts is mapped out for the synthesis of gold nanoparticles with Good’s buffer 2-(N-morpholino)ethanesulfonic acid. Comprehensive nuclear magnetic resonance studies supported by mass spectrometry, ultraviolet–visible spectroscopy, and density functional theory reveal a number of previously unidentified byproducts formed by oxidation, C–N bond cleavage, and C–C bond formation. A reaction mechanism involving up to four consecutive oxidations is proposed. Oligomeric products with electronic transitions in the visible range are suggested. This approach can be extended broadly and lead to a more informed synthesis design and material characterization.

Creation Date
  • 2016 to 2018
Date Issued
  • 2019
Principal Investigator
Technical Details

Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

AMBER 16: D.A. Case, R.M. Betz, D.S. Cerutti, T.E. Cheatham, III, T.A. Darden, R.E. Duke, T.J. Giese, H. Gohlke, A.W. Goetz, N. Homeyer, S. Izadi, P. Janowski, J. Kaus, A. Kovalenko, T.S. Lee, S. LeGrand, P. Li, C. Lin, T. Luchko, R. Luo, B. Madej, D. Mermelstein, K.M. Merz, G. Monard, H. Nguyen, H.T. Nguyen, I. Omelyan, A. Onufriev, D.R. Roe, A. Roitberg, C. Sagui, C.L. Simmerling, W.M. Botello-Smith, J. Swails, R.C. Walker, J. Wang, R.M. Wolf, X. Wu, L. Xiao and P.A. Kollman (2016), AMBER 2016, University of California, San Francisco.


Financial support from the Independent Research Fund Denmark to JZ (DFF-1335-00330 and DFF 4093-00297), CE (DFF-5054-00107) and MHC (DFF-7017-00026B), the Lundbeck Foundation to JZ (R141-2013-13273), and the Alfred P. Sloan Foundation University Center for Exemplary Mentoring to GPJ is greatly appreciated. The 800 MHz and 600 MHz NMR data were recorded at the NMR Center at DTU supported by the Villum Foundation. We acknowledge the computational resources made available by the W. M. Keck Foundation. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. (DGE-1650112; G.P.J.). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.



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Identifier: Christian Engelbrekt:

Identifier: Frederick N. Stappen:

Identifier: Glen P. Junor:

Identifier: Jingdong Zhang:

Identifier: Kasper Enemark-Rasmussen:

Identifier: Mads H. Clausen:

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