Abstract
A combined calculation method of weak exchange interactions in short biradicals was developed. The combined method includes two stages. The quantum chemical calculations of the high level of the biradical structure and molecular orbitals and binding energies of unpaired electrons are performed at the first stage. Information obtained at the first stage is used further to calculate the exchange interaction between unpaired electrons within the direct exchange model using the asymptotic method. This allows one to estimate the exchange interaction and to determine the dependence of this interaction on the distance between the paramagnetic centers and on their relative orientation. The method developed was used to calculate the exchange interaction in the short nitroxyl biradical containing no conjugate rings between the paramagnetic NO groups. The geometry and electronic structure of the biradical were calculated within the unrestricted DFT method (B3LYP/cc-pvdz) using the ORCA program package.
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According to the materials of the XXIV Conference “Current Chemical Physics” (September 20–October 1, 2012, Tuapse, Russia).
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1511–1518, July, 2013.
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Umanskiy, S.Y., Golubeva, E.N. & Plakhutin, B.N. Combined calculation method of weak exchange interactions in biradicals. Russ Chem Bull 62, 1511–1518 (2013). https://doi.org/10.1007/s11172-013-0217-8
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DOI: https://doi.org/10.1007/s11172-013-0217-8