Although the unusual structural, magnetic, electronic, and spin characteristics of manganocene has intrigued scientists for decades, a unified explanation and rationalization of its properties has not yet been provided. Results obtained by Multideterminantal Density Functional Theory (MD-DFT), Energy Decomposition Analysis (EDA), and Intrinsic Distortion Path (IDP) methodologies indicate how this uniqueness can be traced back to the manganocene’s peculiar electronic structure, mainly, the degenerate ground state and close-lying electronic and spin states.
This joint study by Prof. Marcel Swart with the Gruden Lab from the University of Belgrade forms part of the “Women in Computational Chemistry” special issue of the Journal of Chemical Information and Modeling. The paper appeared recently:
S. Stepanovi?, M. Zlatar, M. Swart, and M. Gruden
“The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States”
J. Chem. Inf. Model. 2019, 59, 1806-1810 [abstract]
DOI: 10.1021/acs.jcim.8b00870
and today the full issue was published which included the Supplementary Cover.
