Number of the records: 1
Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne
SYS 0072063 LBL 01818^^^^^2200229^^^450 005 20240514133432.7 014 $a 000265467500029 $2 CCC 014 $a 000265467500029 $2 WOS CC. SCIE 014 $a 2-s2.0-62949194158 $2 SCOPUS 017 70
$a 10.1016/j.theochem.2009.01.028 $2 DOI 100 $a 20090403d2009 m y slo 03 ba 101 0-
$a eng 102 $a NL 200 1-
$a Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne $d Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi $f Miroslav Medveď ... [et al.] $z slo 330 0-
$a The enhancement of the static electronic second-order NLO properties of the linear boron-nitrogen chains by copolymerization with polyyne that is related mainly to the changes in the bond length alternation (BLA) parameter has been investigated at the HF and MP2 levels using the 6-311G(d,p) and 6-311+G(d,p) basis sets. The non-zero BLA parameter combined with ununiform electron distribution along the chain yealds a unit cell asymmetry necessary for large second-order NLO responses. Alternance of the single and triple bonds brings an efficient electron delocalization resulting in large polymeric electronic dipole polarizability (186 +- 1 a.u. per unit cell). The unit cell asymmetry and large delocalization lead to sizeable longitudinal first hyperpolarizability (5850 +- 100 a.u. per unit cell) 463 -1
$1 001 umb_un_cat*0299690 $1 011 $a 0166-1280 $1 011 $a 1872-7999 $1 200 1 $a Journal of Molecular Structure $e THEOCHEM $v Vol. 901, no. 1-3 (2009), pp. 194-201 $1 210 $a Amsterdam $c Elsevier B.V. $d 2009 606 0-
$3 umb_un_auth*0110191 $a nonlinear optical properties 606 0-
$3 umb_un_auth*0152299 $a copolymerization 606 0-
$3 umb_un_auth*0152300 $a electron delocalization 606 0-
$3 umb_un_auth*0152301 $a unit cell asymmetry 606 0-
$3 umb_un_auth*0110208 $a electron correlation 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*0121328 $a Budzák $b Šimon $f 1982- $p UMBFP08 $9 30 $4 070 $T Katedra chémie 701 -1
$3 umb_un_auth*0107850 $a Jacquemin $b Denis $4 070 $9 20 701 -1
$3 umb_un_auth*0107851 $a Perpéte $b Eric A. $4 070 $9 10 801 $a SK $b BB301 $g AACR2 $9 unimarc sk T85 $x existuji fulltexy
Number of the records: 1