Počet záznamov: 1
The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14
SYS 0255094 LBL 01053^^^^^2200301^^^450 005 20240510100301.1 014 $a 000401640600051 $2 CCC 014 $a 000401640600051 $2 WOS CC. SCIE 014 $a 2-s2.0-85024390485 $2 SCOPUS 014 $a 28451659 $2 MEDLINE 014 $a 28451659 $2 PubMed 017 70
$a 10.1039/c7cp00658f $2 DOI 100 $a 20180205d2017 m y slo 03 ba 101 0-
$a eng 102 $a GB 200 1-
$a The behavior of a paramagnetic system in electric and magnetic fields as exemplified by revisiting Li@B10H14 $f Miroslav Medved' ... [et al.] 330 $a 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. 463 -1
$1 001 umb_un_cat*0293281 $1 011 $a 1463-9076 $1 011 $a 1463-9084 $1 200 1 $a Physical Chemistry Chemical Physics $v Vol. 19, no. 19 (2017), pp. 12229-12236 $1 210 $a Cambridge $c The Royal Society of Chemistry (RSC) $d 2017 606 0-
$3 umb_un_auth*0265447 $a elektrické a magnetické vlastnosti 606 0-
$3 umb_un_auth*0201745 $a NLO odozvy 606 0-
$3 umb_un_auth*0265448 $a anorganické elektridy 606 0-
$3 umb_un_auth*0265449 $a borány 615 $n 54 $a Chémia 675 $a 54 700 -0
$3 umb_un_auth*0002811 $a Medveď $b Miroslav $f 1971- $p UMBFP08 $9 40 $4 070 $T Katedra chémie 701 -1
$3 umb_un_auth*0265450 $a Demissie $b Taye B. $4 070 $9 20 701 -1
$3 umb_un_auth*0265451 $a McKee $b Michael M. $4 070 $9 10 701 -1
$3 umb_un_auth*0265452 $a Hnyk $b Drahomír $4 070 $9 30 801 $a SK $b BB301 $g AACR2 $9 unimarc sk 856 $u http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp00658f#!divAbstract $a Link na zdrojový dokument T85 $x existuji fulltexy
Počet záznamov: 1