| Názov | Enhancement of the second-order NLO responses of boron-nitrogen oligomers by copolymerization with polyyne
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| Súbež.n. | Zosilnenie NLO odozvy oligomérov bóru a dusíka kopolymerizáciou s polyínmi
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| Aut.údaje | Miroslav Medveď ... [et al.]
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| Autor | Medveď Miroslav 1971- (40%) UMBFP08 - Katedra chémie
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| Spoluautori | Budzák Šimon 1982- (30%) UMBFP08 - Katedra chémie
Jacquemin Denis (20%)
Perpéte Eric A. (10%)
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| Zdroj.dok. | Journal of Molecular Structure : THEOCHEM. Vol. 901, no. 1-3 (2009), pp. 194-201. - Amsterdam : Elsevier B.V., 2009
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| Kľúč.slová |
nonlinear optical properties
copolymerization
electron delocalization
unit cell asymmetry
electron correlation
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| Jazyk dok. | angličtina
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| Krajina | Holandsko
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| Systematika | 54
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| Anotácia | 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)
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| Kategória publikačnej činnosti | ADC
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| Číslo archívnej kópie | 11628
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| Kategória ohlasu | ARAKAWA, Yuki - KANG, Sungmin - NAKAJIMA, Shunpei et al. Diphenyltriacetylenes : novel nematic liquid crystal materials and analysis of their nematic phase-transition and birefringence behaviours. In Journal of materials chemistry C. ISSN 2050-7526, 2013, vol. 1, no. 48, pp. 8094-8102.
CHAMPAGNE, Benoit. X Polarizabilities and hyperpolarizabilities. In Chemical modelling : applications and theory. Cambridge : Royal society of chemistry, 2010. Vol. 7. ISBN 978-1-84755-075-0, pp. 43-88.
BULATOV, V. Yu - SMIRNOV, M. B. - SUKHOMLINOV, S. V. Modelling of dielectric properties of non-linear optic materials based on linear molecules. In Journal of physics : conference series : 21st Russian youth conference on physics of semiconductors and nanostructures, opto- and nanoelectronics (RYCPS 2019), St. Petersburg, 25th-29th November 2019. ISSN 1742-6588, 2020, vol. 1482, no. 1, pp. 1-5.
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| Katal.org. | BB301 - Univerzitná knižnica Univerzity Mateja Bela v Banskej Bystrici
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| Báza dát | xpca - PUBLIKAČNÁ ČINNOSŤ
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| Odkazy | PERIODIKÁ-Súborný záznam periodika
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