The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F17%3A00475065" target="_blank" >RIV/61388980:_____/17:00475065 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/17:73584559
Result on the web
<a href="http://dx.doi.org/10.1039/c7cp00658f" target="_blank" >http://dx.doi.org/10.1039/c7cp00658f</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c7cp00658f" target="_blank" >10.1039/c7cp00658f</a>

Result language
angličtina
Original language name
The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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