Donor-acceptor stacking arrangements in bulk and thin-film high-mobility conjugated polymers characterized using molecular modelling and MAS and surface-enhanced solid-state NMR spectroscopy

Chemical Science
Sachin R ChaudhariClare P Grey

Abstract

Conjugated polymers show promising properties as cheap, sustainable and solution-processable semiconductors. A key challenge in the development of these materials is to determine the polymer chain structure, conformation and packing in both the bulk polymer and in thin films typically used in devices. However, many characterisation techniques are unable to provide atomic-level structural information owing to the presence of disorder. Here, we use molecular modelling, magic-angle spinning (MAS) and dynamic nuclear polarisation surface-enhanced NMR spectroscopy (DNP SENS) to characterise the polymer backbone group conformations and packing arrangement in the high-mobility donor-acceptor copolymer diketopyrrolo-pyrrole-dithienylthieno[3,2-b]thiophene (DPP-DTT). Using conventional 1H and 13C solid-state MAS NMR coupled with density functional theory calculations and molecular dynamics simulations, we find that the bulk polymer adopts a highly planar backbone conformation with a laterally-shifted donor-on-acceptor stacking arrangement. DNP SENS enables acquisition of 13C NMR data for polymer films, where sensitivity is limiting owing to small sample volumes. The DNP signal enhancement enables a two-dimensional 1H-13C HETCOR spectrum...Continue Reading

References

Nov 22, 1993·Physical Review Letters·L R BecerraR G Griffin
Aug 31, 2006·Journal of the American Chemical Society·Changsik SongRobert G Griffin
Sep 20, 2006·Langmuir : the ACS Journal of Surfaces and Colloids·Lay-Lay ChuaPeter K H Ho
Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Feb 13, 2008·The Journal of Chemical Physics·Thorsten MalyRobert G Griffin
Mar 28, 2008·Chemistry : a European Journal·Beng S OngHualong Pan
Sep 16, 2009·Journal of Magnetic Resonance·David L VanderHartEric K Lin
Jan 15, 2010·Chemical Reviews·Ana Claudia AriasAlberto Salleo
Sep 14, 2010·Journal of the American Chemical Society·Anne LesageLyndon Emsley
Feb 5, 2011·Journal of the American Chemical Society·Hoi Nok TsaoKlaus Müllen
Aug 6, 2011·Journal of the American Chemical Society·Xinran ZhangMichael F Toney
Oct 18, 2011·Journal of the American Chemical Society·Pierre M Beaujuge, Jean M J Fréchet
Sep 26, 2012·Physical Review Letters·Alexandre TkatchenkoMatthias Scheffler
Oct 26, 2012·Journal of the American Chemical Society·Daniel LeeGaël De Paëpe
Mar 23, 2013·Accounts of Chemical Research·Aaron J RossiniLyndon Emsley
Aug 1, 2013·Nature Communications·Xinran ZhangDean M DeLongchamp
Aug 22, 2013·Journal of the American Chemical Society·Alexandre ZagdounLyndon Emsley
Sep 14, 2013·Journal of the American Chemical Society·Frédéric BlancAndrew I Cooper
Dec 5, 2013·Chemical Communications : Chem Comm·Frédérique PourpointJean-Paul Amoureux
Apr 5, 2014·Journal of the American Chemical Society·William R GuntherYuriy Román-Leshkov
Jun 17, 2014·Journal of the American Chemical Society·Kenneth R GrahamMichael D McGehee
Nov 11, 2014·Nature·Deepak VenkateshvaranHenning Sirringhaus
Jun 2, 2015·Journal of the American Chemical Society·Rahul P SangodkarBradley F Chmelka
Aug 19, 2015·The Journal of Physical Chemistry Letters·Frédéric BlancClare P Grey
Sep 14, 2015·Journal of Magnetic Resonance·Aaron J RossiniLyndon Emsley
Sep 24, 2015·Molecular Pharmaceutics·Arthur C PinonLyndon Emsley
Oct 17, 2015·Journal of the American Chemical Society·Laura PiveteauMaksym V Kovalenko

❮ Previous
Next ❯

Citations

May 26, 2018·Physical Chemistry Chemical Physics : PCCP·Helen GrüningerJürgen Senker
Jan 9, 2021·Journal of Pharmaceutical Sciences·Jasmine Viger-GravelLyndon Emsley
Oct 30, 2020·International Journal of Molecular Sciences·Jiří Czernek, Jiří Brus
Jun 13, 2019·Solid State Nuclear Magnetic Resonance·Andrew G M RankinOlivier Lafon
Jun 17, 2021·Chemical Reviews·Meera MadhuMahesh Hariharan

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
nuclear magnetic resonance
NMR
atomic-force microscopy

Software Mentioned

CASTEP
GIWAXS

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.