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Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer
- 1.0391355 - ÚMCH 2014 RIV NL eng J - Journal Article
Sitkiewicz, S. P. - Mikolajczyk, M. M. - Toman, Petr - Zalesny, R. - Bartkowiak, W.
Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer.
Chemical Physics Letters. Roč. 566, 12 April (2013), s. 67-70. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR(CZ) GAP205/10/2280
Grant - others:AV ČR(CZ) M200501204
Program: M
Institutional research plan: CEZ:AV0Z40500505
Institutional support: RVO:61389013
Keywords : poly-3-alkylthiophenes * intermolecular interactions * interaction energy decomposition
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.991, year: 2013
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.
Permanent Link: http://hdl.handle.net/11104/0221340
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