Towards first-principles based modeling of poly-3-alkylthiophenes: The nature of interactions in 2,2´-bithiophene dimer

0391355 - ÚMCH 2014 RIV NL eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GAP205/10/2280
Grant ostatní: AV ČR(CZ) M200501204
Program: M
Výzkumný záměr: CEZ:AV0Z40500505
Institucionální podpora: RVO:61389013
Klíčová slova: poly-3-alkylthiophenes * intermolecular interactions * interaction energy decomposition
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.991, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0221340