Combined Theoretical and Experimental Investigation of Lewis Acid-Carbonyl Interactions for Metathesis.

ABSTRACT: The coordination of a carbonyl to a Lewis acid represents the first step in a wide range of catalytic transformations. In many reactions it is necessary for the Lewis acid to discriminate between starting material and product, and as a result, how these structures behave in solution must be characterized. Herein, we report the application of computational modeling to calculate properties of the solution interactions of acetone and benzaldehyde with FeCl₃. Using these chemical models, we can predict spectral features in the carbonyl region of infrared (IR) spectroscopy. These simulated spectra are then directly compared to experimental spectra generated via titration-IR. We observe good agreement between theory and experiment, in that, between 0 and 1 equiv carbonyl with respect

SUBMITTER: Malakar T 

PROVIDER: S-EPMC8130563 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature