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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61989592:15310/17:73584559

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

19

Číslo periodika v rámci svazku

19

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

12229-12236

Kód UT WoS článku

000401640600051

EID výsledku v databázi Scopus

2-s2.0-85024390485