Impact of zeolite-Y framework on the geometry and reactivity of Ru (III) benzimidazole complexes – A DFT study
| Autor: | Renganathan Rajalingam, Tamilmani Selvaraj, Viswanathan Balasubramanian |
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| Rok vydání: | 2018 |
| Předmět: |
Steric effects
Benzimidazole Chemistry General Physics and Astronomy 02 engineering and technology Surfaces and Interfaces General Chemistry Reaction intermediate 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Photochemistry 01 natural sciences Transition state 0104 chemical sciences Surfaces Coatings and Films Catalysis Crystallography chemistry.chemical_compound Nucleophile Density functional theory 0210 nano-technology Zeolite |
| Zdroj: | Applied Surface Science. 434:781-786 |
| ISSN: | 0169-4332 |
| DOI: | 10.1016/j.apsusc.2017.11.011 |
| Popis: | A detailed comparative Density Functional Theory (DFT) study is made to understand the structural changes of the guest complex due to steric and electronic interactions with the host framework. In this study, Ru(III) benzimidazole and 2- ethyl Ru(III) benzimidazole complexes encapsulated in a supercage of zeolite Y. The zeolitic framework integrity is not disturbed by the intrusion of the large guest complex. A blue shift in the d–d transition observed in the UV-Visible spectroscopic studies of the zeolite encapsulated complexes and they shows a higher catalytic efficiency. Encapsulation of zeolite matrix makes the metal center more viable to nucleophilic attack and favors the phenol oxidation reaction. Based on the theoretical calculations, transition states and structures of reaction intermediates involved in the catalytic cycles are derived. |
| Databáze: | OpenAIRE |
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