Triplet diradicals derived from quinone-nitroxides: a quantum-chemical study Full article
| Journal |
Journal of Computational Chemistry & Molecular Modeling
ISSN: 2473-6260 |
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| Output data | Year: 2018, Volume: 2, Number: 2, DOI: 10.25177/JCCMM.2.2.5 | ||||
| Tags | Molecular Magnetism, Nitronyl Nitroxides, Quantum Chemistry Calculations, Quinones, Triplet Diradicals | ||||
| Authors |
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Abstract:
Quantum-chemical analysis of fluorinated benzo- and
naphthoquinones bearing nitronyl nitroxide function
revealed that they upon one-electron reduction give
triplet diradicals with the large gap of the tripletsinglet splitting (2J ≥ 430 cm-1
) that comes from the
non-disjoint nature of these diradicals. It was shown
that the triplet-singlet splitting is highly sensitive to
the number and arrangement of fluorine atoms in the
quinone core. Therefore, it is aimed reasonable to synthesize the proposed triplet diradicals and to study the
inherent magneto-structural correlations. It is a new
synthetic challenge in the field of molecular magnetism.
Cite:
Petrova M.M.
, Zhivetyeva S.I.
, Evgeny V. Tretyakov
Triplet diradicals derived from quinone-nitroxides: a quantum-chemical study
Journal of Computational Chemistry & Molecular Modeling. 2018.
Т.2. №2. DOI: 10.25177/JCCMM.2.2.5
Triplet diradicals derived from quinone-nitroxides: a quantum-chemical study
Journal of Computational Chemistry & Molecular Modeling. 2018.
Т.2. №2. DOI: 10.25177/JCCMM.2.2.5
Files:
Full text from publisher
Dates:
| Accepted: | May 3, 2018 |
| Published print: | May 18, 2018 |
| Published online: | May 25, 2018 |
Identifiers:
| OpenAlex | W2804301260 |