Molecular conformations and magnetic parameters of the compact trimethylenemethane-type triplet diradical.
Misochko EY, Korchagin DV, Akimov AV, Masitov AA, Tolstikov SE, Tretyakov EV, Ovcharenko VI.
Misochko EY, et al. Among authors: tretyakov ev.
J Phys Chem A. 2013 Aug 22;117(33):8065-72. doi: 10.1021/jp405572n. Epub 2013 Aug 8.
J Phys Chem A. 2013.
PMID: 23895219
The zero-field splitting (ZFS) parameters of 1 were derived from the recorded ESR spectrum: |D| = 0.0248 cm(-1) and E = 0.0025 cm(-1). Quantum chemical calculations have been performed using DFT and multiconfigurational ab initio (CAS) methods in order to establish equilib …
The zero-field splitting (ZFS) parameters of 1 were derived from the recorded ESR spectrum: |D| = 0.0248 cm(-1) and E = 0.0025 cm(-1) …