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The Behavior of a Paramagnetic System in Electric and Magnetic Fields as Exemplified by Revisiting Li@B10H14

Abstract

The electric and magnetic properties of the Li@B10H14 complex, considered as a novel inorganic electride-type system with potential for second-order non-linear optical (NLO) applications, have already been studied. However, the reported C2v structure is not the global energy minimum and therefore its electronic and magnetic properties need to be revisited. Moreover, by applying more accurate computational protocols (ROHF-CCSD/CCSD(T) and larger basis sets) we show that the model chemistry used earlier (UMP2/6-31+G(d)) is not sufficient for reliable description of the NLO responses of this open-shell doublet complex. The global minimum based on the Cs symmetry is significantly (by ca. 25 kcal/mol) more stable than the C2v structure and it should be viewed as a system with moderate NLO responses. An excess of unpaired electron density is also responsible for the contact and pseudo-contact contributions to magnetic properties, which was not considered in the earlier work.

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Publication details

The article was received on 30 Jan 2017, accepted on 05 Apr 2017 and first published on 07 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP00658F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    The Behavior of a Paramagnetic System in Electric and Magnetic Fields as Exemplified by Revisiting Li@B10H14

    M. Medved, T. Demissie, M. McKee and D. Hnyk, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP00658F

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