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rdf:type
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Description
| - In this Letter, we report on the directionality of intermolecular interactions in 2,2´-bithiophene dimer. The decomposition of interaction energy is performed using the density-functional theory-symmetry-adapted perturbation theory. Since in .pi. -conjugated dimers in stacked alignments the dispersion energy is expected to play a crucial role in their stabilization, special attention is paid to this quantity estimated at various levels of theoretical approximation. The primary finding of this study is that a simple exchange-dispersion potential correctly describes the interactions in the studied dimer.
- In this Letter, we report on the directionality of intermolecular interactions in 2,2´-bithiophene dimer. The decomposition of interaction energy is performed using the density-functional theory-symmetry-adapted perturbation theory. Since in .pi. -conjugated dimers in stacked alignments the dispersion energy is expected to play a crucial role in their stabilization, special attention is paid to this quantity estimated at various levels of theoretical approximation. The primary finding of this study is that a simple exchange-dispersion potential correctly describes the interactions in the studied dimer. (en)
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Title
| - Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
- Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer (en)
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skos:prefLabel
| - Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
- Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer (en)
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skos:notation
| - RIV/61389013:_____/13:00391355!RIV14-GA0-61389013
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
| - I, P(GAP205/10/2280), Z(AV0Z40500505)
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/61389013:_____/13:00391355
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - poly-3-alkylthiophenes; intermolecular interactions; interaction energy decomposition (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...vavai/riv/projekt
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Toman, Petr
- Bartkowiak, W.
- Mikolajczyk, M. M.
- Zalesny, R.
- Sitkiewicz, S. P.
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http://linked.open...ain/vavai/riv/wos
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://bibframe.org/vocab/doi
| - 10.1016/j.cplett.2013.02.061
|