Journal of Organometallic Chemistry
Journal of Organometallic Chemistry
3 years ago

Steric hindrance and electronic effects of sulfonatepropyl chain on gold center. An experimental and DFT study

Steric hindrance and electronic effects of sulfonatepropyl chain on gold center. An experimental and DFT study
Density Functional Theories (DFT) methods were applied to describe the catalytic effect of a series of sulfonated NHC gold(I) complexes In order to explain the experimental results obtained in the hydration of phenylacetylene in aqueous media. The complexes [1,3-bis(2,6-diisopropyl-4-sodiumsulfonatophenyl)imidazol-2-ylidene]gold(I) chloride (C1) and [(3-sulfonatepropyl)imidazol-2-ylidene]gold(I) chloride (C5) were considered representative compounds based on their structure and reactivity. In accordance to the experimental results, the DFT studies show that the alkyl chain folds generate a strong steric hindrance and electronic effects on the metal center causing a decrease of the catalytic activity.

Publisher URL: www.sciencedirect.com/science

DOI: S0022328X17305600

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