Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quione: Theoretical characterization of the binding topologies, and implications for the formation of nanomaterials
SCIE
SCOPUS
- Title
- Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quione: Theoretical characterization of the binding topologies, and implications for the formation of nanomaterials
- Authors
- Yi, HB; Diefenbach, M; Choi, YC; Lee, EC; Lee, HM; Hong, BH; Kim, KS
- Date Issued
- 2006-06-14
- Publisher
- WILEY-V C H VERLAG GMBH
- Abstract
- To understand the self-assembly process of the transition metal (TM) nanoclusters and nanowires self-synthesized by hydroquinone (HQ) and calix[4]hydroquinone (CHQ) by electrochemical redox processes, we have investigated the binding sites of HQ for the transition-metal cations TMn+=Ag+, Au+, Pd2+, Pt2+, and Hg2+ and those of quinone (Q) for the reduced neutral metals TM0, using ab initio calculations. For comparison, TM0-HQ and TMn+-Q interactions, as well as the cases for Na+ and Cu+ (which do not take part in self-synthesis by CHQ) are also included. In general, TM-ligand coordination is controlled by symmetry constraints imposed on the respective orbital interactions. Calculations predict that, due to synergetic interactions, silver and gold are very efficient metals for one-dimensional (1D) nanowire formation in the self-assembly process, platinum and mercury favor both nanowire/nanorod and thin film formation, while palladium favors two-dimensional (2D) thin film formation.
- Keywords
- ab initio calculations; hydroquinone; metal-cation-pi interactions; nanowires; transition; metals; AB-INITIO PSEUDOPOTENTIALS; PI INTERACTIONS; PROTON-TRANSFER; BASIS-SETS; BOND; COMPLEXES; BENZENE; ENERGIES; ELEMENTS; SELECTIVITY
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/23970
- DOI
- 10.1002/CHEM.2005015
- ISSN
- 0947-6539
- Article Type
- Article
- Citation
- CHEMISTRY-A EUROPEAN JOURNAL, vol. 12, no. 18, page. 4885 - 4892, 2006-06-14
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