Synthesis, crystal structure, EPR, and DFT studies of an unusually distorted vanadium(II) complex.

Philip CharlesMallory E GaspardSantiago Álvarez Micah S ZieglerAmgalanbaatar BaldansurenWilliam H Armstrong K V Lakshmi Peter J Bonitatibus

Published in: Dalton transactions (Cambridge, England : 2003) (2022)

We report the synthesis and structure of the most highly distorted four-coordinate d 3 ion known to date that also serves as the second known example of a bis(biphenolato) transition metal complex. We demonstrate the application of density functional theory to calculate the magnetic parameters derived from the experimental and simulated EPR spectra.

Keyphrases

density functional theory
crystal structure
transition metal
molecular dynamics
ionic liquid
case control
mass spectrometry
simultaneous determination