Performance of density functional theory and orbital-optimised second-order perturbation theory methods for geometries and singlet–triplet state splittings of aryl-carbenes
Author:
Affiliation:
1. Department of Molecular Theory and Spectroscopy, Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr, Germany
Funder
Max Planck Society
Deutsche Forschungsgemeinschaft
DFG, German Research Foundation
Publisher
Informa UK Limited
Subject
Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics
Link
https://www.tandfonline.com/doi/pdf/10.1080/00268976.2020.1764644
Reference59 articles.
1. Carbene Chemistry
2. Solvent Dependence of the 2-Naphthyl(carbomethoxy)carbene Singlet−Triplet Energy Gap
3. Switching the Spin State of Diphenylcarbene via Halogen Bonding
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