Helical Gold Nanorods as Chiral Recognition Nanostructures: A Relativistic Density Functional Theory Study.
We establish helical gold nanorods as the first examples of chiral recognition nanostructures by examining the simple chiral molecule CClHDT adsorbed on the helical Au nanorod. We calculate the vibrational circular dichroism (VCD) spectra of the R and S enantiomers of CClHDT adsorbed on the R (or S)...
| Published in: | Journal of the American Chemical Society Vol. 136; no. 51; pp. 17757 - 17762 |
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| Main Authors: | , |
| Format: | Article |
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American Chemical Society
12/24/2014
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=100306148&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 100306148 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 12/24/2014 vid: 136 iid: 51 pid: 997 pub: American Chemical Society artinfo: ui: 100306148 10.1021/ja5084267 ppf: 17757 ppct: 5 formats: tig: atl: Helical Gold Nanorods as Chiral Recognition Nanostructures: A Relativistic Density Functional Theory Study. aug: au: Xiaojing Liu Hamilton, Ian P. affil: Department of Chemistry, Wilfrid Laurier University, Waterloo, N2L 3C5 Ontario, Canada su: Gold nanoparticles Nanorods Chiral recognition Density functional theory Vibrational circular dichroism Adsorption (Chemistry) Chirality Enantiomers sug: subj: Gold nanoparticles Nanorods Chiral recognition Density functional theory Vibrational circular dichroism Adsorption (Chemistry) Chirality Enantiomers ab: We establish helical gold nanorods as the first examples of chiral recognition nanostructures by examining the simple chiral molecule CClHDT adsorbed on the helical Au nanorod. We calculate the vibrational circular dichroism (VCD) spectra of the R and S enantiomers of CClHDT adsorbed on the R (or S) enantiomer of Au using relativistic density functional theory. The highest adsorption energy is found when the Cl atom of CClHDT binds to a low-coordinated Au atom at the edge of Au. There are three adsorption modes (essentially identical in energy) corresponding to three orientations of the HDT moiety. We show that, for each adsorption mode, the VCD spectra are distinctly different for the Au(R)-ClHDT(R) and Au(R)-CClHDT(S) complexes, and we give a qualitative explanation for this based on the principle of chirality transfer. For comparison with the results for Au, we calculate the VCD spectra of the R and S enantiomers of CClHDT adsorbed on the achiral Au tetrahedral cluster. Again, there are three adsorption modes (essentially identical in energy) corresponding to three orientations of the HDT moiety. However, we show that, for each adsorption mode, the VCD spectra are mirror symmetric but otherwise essentially identical for the Au-CClHDT(R) and Au-CClHDT(S) complexes. Thus, the inherent chirality of the helical Au nanorod is essential for its chiral recognition functionality. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2014 holdings: @attributes: islocal: N |
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