Speaker: Aurore Denjean
Title: Biphenylene Coordinated Alkali-Metal Nickelates: A Computational Study
Abstract: In this seminar, I will talk about a series of phenyl-alkali-metal nickelates with a coordinated biphenylene ligand successfully synthesized and investigated by our collaborators, Andryj Borys and Eva Hevia, from the University of Bern, Switzerland. I will explore how the coordination and solvation preferences of alkali-metal cations—lithium (Li), sodium (Na), or potassium (K)—impact the structure of the complex and the rate of C─C bond oxidative addition at nickel. This analysis comprises various computational techniques, including NBO analysis, NCIPLOT, NICS, molecular dynamics, and static calculations, which will be qualitatively introduced.