Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster
The effect of chiral and achiral ligands protecting the inner Au9 core of the Au18(SR)14 cluster is studied based on density functional theory (DFT) and its corrected long-range interaction (DFT-D) approach. It was found that the electronic properties (energy levels) depend on the specific ligands,...
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| Formato: | Artículo |
| Lenguaje: | inglés |
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Royal Society of Chemistry
2016
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| Acceso en línea: | http://eprints.uanl.mx/11506/1/c6cp04298h.pdf |
| _version_ | 1824413368460509184 |
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| author | Tlahuice Flores, Alfredo |
| author_facet | Tlahuice Flores, Alfredo |
| author_sort | Tlahuice Flores, Alfredo |
| collection | Repositorio Institucional |
| description | The effect of chiral and achiral ligands protecting the inner Au9 core of the Au18(SR)14 cluster is studied based on density functional theory (DFT) and its corrected long-range interaction (DFT-D) approach. It was found that the electronic properties (energy levels) depend on
the specific ligands, which induce distinct distortions on the Au–S framework. However, the substitution of S-c-C6H11 as SCH3 ligands may be considered to be correct given the obtained resemblance to the displayed bonding, optical and chiroptical properties. A further comparison of the CD and UV spectra displayed by the Au18 cluster protected by chiral and achiral ligands attests that more intense profiles are featured by ligands including phenyl rings and/or oxygen atoms such that the Au18 cluster protected by either achiral metamercaptobenzoic acid (m-MBA) or achiral SPh ligands displays more intense UV and CD signals. These results provide new insight into the effect of ligands on thiolated gold clusters |
| format | Article |
| id | eprints-11506 |
| institution | UANL |
| language | English |
| publishDate | 2016 |
| publisher | Royal Society of Chemistry |
| record_format | eprints |
| spelling | eprints-115062017-01-13T20:40:38Z http://eprints.uanl.mx/11506/ Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster Tlahuice Flores, Alfredo QC Física The effect of chiral and achiral ligands protecting the inner Au9 core of the Au18(SR)14 cluster is studied based on density functional theory (DFT) and its corrected long-range interaction (DFT-D) approach. It was found that the electronic properties (energy levels) depend on the specific ligands, which induce distinct distortions on the Au–S framework. However, the substitution of S-c-C6H11 as SCH3 ligands may be considered to be correct given the obtained resemblance to the displayed bonding, optical and chiroptical properties. A further comparison of the CD and UV spectra displayed by the Au18 cluster protected by chiral and achiral ligands attests that more intense profiles are featured by ligands including phenyl rings and/or oxygen atoms such that the Au18 cluster protected by either achiral metamercaptobenzoic acid (m-MBA) or achiral SPh ligands displays more intense UV and CD signals. These results provide new insight into the effect of ligands on thiolated gold clusters Royal Society of Chemistry 2016 Article PeerReviewed text en cc_by_nc_nd http://eprints.uanl.mx/11506/1/c6cp04298h.pdf http://eprints.uanl.mx/11506/1.haspreviewThumbnailVersion/c6cp04298h.pdf Tlahuice Flores, Alfredo (2016) Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster. PCCP. Physical chemistry chemical physics, 18 (40). pp. 27738-27744. ISSN 1463-9076 http://doi.org/10.1039/c6cp04298h doi:10.1039/c6cp04298h |
| spellingShingle | QC Física Tlahuice Flores, Alfredo Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| thumbnail | https://rediab.uanl.mx/themes/sandal5/images/online.png |
| title | Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| title_full | Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| title_fullStr | Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| title_full_unstemmed | Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| title_short | Ligand effects on the optical and chiroptical properties of the thiolated Au18cluster |
| title_sort | ligand effects on the optical and chiroptical properties of the thiolated au18cluster |
| topic | QC Física |
| url | http://eprints.uanl.mx/11506/1/c6cp04298h.pdf |
| work_keys_str_mv | AT tlahuicefloresalfredo ligandeffectsontheopticalandchiropticalpropertiesofthethiolatedau18cluster |