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

Philip Charles; Mallory E Gaspard; Santiago Alvarez; Micah S Ziegler; Amgalanbaatar Baldansuren; William H Armstrong; K V Lakshmi; Peter J Bonitatibus Jr

doi:10.1039/d2dt02392j

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

Dalton Trans. 2022 Aug 16;51(32):12031-12036. doi: 10.1039/d2dt02392j.

Authors

Philip Charles^{1

2}, Mallory E Gaspard^{1

2}, Santiago Alvarez³, Micah S Ziegler⁴, Amgalanbaatar Baldansuren^{1

2}, William H Armstrong⁵, K V Lakshmi^{1

2}, Peter J Bonitatibus Jr¹

Affiliations

¹ Department of Chemistry and Chemical Biology, Rensselaer Polytechnic Institute, Troy, NY 12180, USA. [email protected].
² Baruch '60 Center for Biochemical Solar Energy Research, Rensselaer Polytechnic Institute, Troy, NY 12180, USA.
³ Department de Química Inorgànica i Orgànica i Institut de Química Teòrica i Computacional, Universitat de Barcelona, Martí i Franquès 1-11, 08028 Barcelona, Spain.
⁴ Institute for Data, Systems and Society, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.
⁵ Department of Chemistry, Boston College, Chestnut Hill, MA 02467, USA.

PMID: 35925041
DOI: 10.1039/d2dt02392j

Abstract

We report the synthesis and structure of the most highly distorted four-coordinate d³ 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.