Search: onr:"swepub:oai:DiVA.org:liu-109096" >
A combined MD/QM an...
A combined MD/QM and experimental exploration of conformational richness in branched oligothiophenes
-
- Sjöqvist, Jonas, 1985- (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
-
- González-Cano, Rafael C. (author)
- University of Málaga, Spain
-
- López Navarette, Juan T. (author)
- University of Málaga, Spain
-
show more...
-
- Casado, Juan (author)
- University of Málaga, Spain
-
- Ruiz Delgado, M. Carmen (author)
- University of Málaga, Spain
-
- Linares, Mathieu (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
-
- Norman, Patrick (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan,Linköping University, Sweden
-
show less...
-
(creator_code:org_t)
- 2014
- 2014
- English.
-
In: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry. - 1463-9076 .- 1463-9084. ; 16:45, s. 24841-24852
- Related links:
-
https://urn.kb.se/re...
-
show more...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
show less...
Abstract
Subject headings
Close
- Infrared (IR) absorption and vibrational Raman spectra of a family of branched oligothiophenes have been determined experimentally as well as theoretically. The molecular spectra have been compared to those of the linear analogues, with identification made of spectral features due to structural properties that are valued in organic solar cell applications. The theoretical spectra have been obtained through a newly developed method in which individual conformer spectra, calculated at the time-dependent DFT level in this work, are weighted by statistics extracted from classical molecular dynamics trajectories. The agreement with experiment for the resulting averaged spectra is at least as good as, and often better than, what is observed for Boltzmann-weighted spectra. As the weights are available before the costly step of spectrum calculation, the method has the additional advantage of enabling efficient approximations. For simulating the molecular dynamics of the studied α,β-linked thiophenes and 2-methylthiophenes, high quality parameters have been derived for the CHARMM force field. Furthermore, the temperature dependence of the IR and Raman spectra have been investigated, both experimentally and theoretically.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Keyword
- organic solar cells
- time-dependent density functional theory
- CHARMM
- IR spectroscopy
- Raman spectroscopy
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
To the university's database