Abstract
The effect of adsorption of the oxidant (EtBr) and aprotic dipolar solvent molecules on the electronic structure and properties of Mgn (n ≤ 50) clusters simulating the surface of metallic magnesium was studied by the B3PW91/6-31G(d) density functional method. It was found that the work function of an electron from the cluster monotonically decreases as the donor ability of the adsorbed molecules increases. The experimentally measured rate of the magnesium oxidation by EtBr correlates with the negative Mulliken charge density of the first coordination sphere of the surface adsorption site. The results obtained are in agreement with the experimentally determined work function of electron from metals during adsorption from the gas phase. Presumably, the rate-limiting step of the Grignard reagent formation is the surface oxidation reaction.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
