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The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14
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SYSNO ASEP 0475065 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14 Tvůrce(i) Medved, M. (CZ)
Demissie, T.B. (NO)
McKee, M.L. (US)
Hnyk, Drahomír (UACH-T) SAI, RID, ORCIDZdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 19, č. 19 (2017), s. 12229-12236Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova nonlinear-optical properties ; coupled-cluster theory ; open-shell systems ; 3-dimensional aromaticity ; polyhedral boranes Vědní obor RIV CA - Anorganická chemie Obor OECD Inorganic and nuclear chemistry CEP GA16-01618S GA ČR - Grantová agentura ČR Institucionální podpora UACH-T - RVO:61388980 UT WOS 000401640600051 EID SCOPUS 85024390485 DOI 10.1039/c7cp00658f Anotace 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 C-2v 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 C-s symmetry is significantly (by ca. 25 kcal mol(-1)) more stable than the C-2v 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 the magnetic properties, which was not considered in the earlier work. Pracoviště Ústav anorganické chemie Kontakt Jana Kroneislová, krone@iic.cas.cz, Tel.: 311 236 931 Rok sběru 2018
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