Search results for "Acceptor"
showing 10 items of 394 documents
Capping Parallel β-Sheets of Acetyl(Ala)6NH2 with an Acetyl(Ala)5ProNH2 Can Arrest the Growth of the Sheet, Suggesting a Potential for Curtailing Amy…
2014
We present ONIOM calculations using B3LYP/d95(d,p) as the high level and AM1 as the medium level on parallel β-sheets containing four strands of Ac-AAAAAA-NH2 capped with either Ac-AAPAAA-NH2 or Ac-AAAPAA-NH2. Because Pro can form H-bonds from only one side of the peptide linkage (that containing the C═O H-bond acceptor), only one of the two Pro-containing strands can favorably add to the sheet on each side. Surprisingly, when the sheet is capped with AAPAAA-NH2 at one edge, the interaction between the cap and sheet is slightly more stabilizing than that of another all Ala strand. Breaking down the interaction enthalpies into H-bonding and distortion energies shows the favorable interaction…
Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells
2019
Recent efforts and progress in polymer solar cell research have boosted the photovoltaic efficiency of the technology. This efficiency depends not only on the device architecture but also on the material properties. Thus, insight into the design of novel semiconductor materials is vital for the advancement of the field. This paper looks from a theoretical viewpoint into two of the factors for the design of semiconductor materials with applications to bulk heterojunction solar cells: the charge transfer exciton binding energy and the nanoscale arrangement of donor and acceptor molecules in blend systems. Being aware that the exciton dissociation of local excitons in charge transfer states in…
Synthesis and radical coupling of pyridine-bridged π-extended tetrathiafulvalene (TTF)-type donors and push–pull analogues
2007
A new family of pi-extended TTF analogues (3a-c) and D-pi-A chromophores (5a-c), in which the electroactive units (1,3-dithiole rings and 2,2-dicyanovinyl groups) are connected through a pyridine bridge with a meta substitution pattern, is reported. The redox behavior of these compounds has been investigated by cyclic voltammetry and theoretical calculations performed at the B3P86/6-31G** level. Unlike many pi-extended TTF derivatives, the 1,3-dithiole rings in compounds 3a-c do not behave independently and two oxidation processes are observed with an anodic separation ranging from 50 to 150 mV. Calculations show that electrons are equally extracted from both dithiole rings. A biradical str…
Improving the Robustness of Organic Semiconductors through Hydrogen Bonding
2021
Molecular organization plays an essential role in organic semiconductors since it determines the extent of intermolecular interactions that govern the charge transport present in all electronic applications. The benefits of hydrogen bond-directed self-assembly on charge transport properties are demonstrated by comparing two analogous pyrrole-based, fused heptacyclic molecules. The rationally designed synthesis of these materials allows for inducing or preventing hydrogen bonding. Strategically located hydrogen bond donor and acceptor sites control the solid-state arrangement, favoring the supramolecular expansion of the π-conjugated surface and the subsequent π-stacking as proved by X-ray d…
Excitation Energy Transfer in Organic Materials: From Fundamentals to Optoelectronic Devices
2009
In this review, we discuss investigations of electronic excitation energy transfer in conjugated organic materials at the bulk and single molecule level and applications of energy transfer in fluorescent and phosphorescent organic light emitting devices. A brief overview of common descriptions of energy transfer mechanisms is given followed by a discussion of some basic photophysics of conjugated materials including the generation of excited states and their subsequent decay through various channels. In particular, various examples of bimolecular excited state annihilation processes are presented. Energy transfer studies at the single molecule level provide a new tool to study electronic co…
Bis(N-naphthyl-N-phenylamino)benzophenones as exciton-modulating materials for white TADF OLEDs with separated charge and exciton recombination zones
2022
Abstract Organic semiconductors were employed as exciton modulators, blue emitters, hole-transporting materials and hosts with resonant-appropriate singlet and triplet energies for efficient and stable white organic light emitting diodes (OLEDs). Two 4,4'-bis(N-naphthyl-N-phenylamino)benzophenones were synthesized using isomeric N-naphthyl-N-phenylamines as the donors and benzophenone as the acceptor moiety. Molecular design of new compounds allowed to obtain required combination of properties, i.e. blue prompt fluorescence in solid state with singlet energies close to those of the selected blue emitter exhibiting thermally activated delayed fluorescence (TADF), low triplet energies of 2.32…
Solid film versus solution-phase charge-recombination dynamics of exTTF-bridge-C60 dyads.
2005
The charge-recombination dynamics of two exTTF-C 6 0 dyads (exTTF=9,10-bis(l,3-dithiol-2-ylidene)-9,10-dihydroanthracene), observed after photoinduced charge separation, are compared in solution and in the solid state. The dyads differ only in the degree of conjugation of the bridge between the donor (exTTF) and the acceptor (C 6 0 ) moieties. In solution, photoexcitation of the nonconjugated dyad C 6 0 -BN-exTTF (1) (BN=1,1'-binaphthyl) shows slower charge-recombination dynamics compared with the conjugated dyad C 6 0 -TVB-exTTF (2) (TVB = bisthienylvinylenebenzene) (lifetimes of 24 and 0.6 μs, respectively), consistent with the expected stronger electronic coupling in the conjugated dyad.…
Polymer solar cells with novel fullerene-based acceptor
2004
Abstract Alternative acceptor materials are possible candidates to improve the optical absorption and/or the open circuit voltage of polymer–fullerene solar cells. We studied a novel fullerene-type acceptor, DPM-12, for application in polymer–fullerene bulk heterojunction photovoltaic devices. Though DPM-12 has the identical redox potentials as methanofullerene PCBM, surprisingly high open circuit voltages in the range V OC =0.95 V were measured for OC 1 C 10 -PPV:DPM-12-based samples. The potential for photovoltaic application was studied by means of photovoltaic characterization of solar cells including current–voltage measurements and external quantum yield spectroscopy. Further studies …
Ultrafast electron transfer in photosynthesis: reduced pheophytin and quinone interaction mediated by conical intersections.
2006
The mechanism of electron transfer (ET) from reduced pheophytin (Pheo(-)) to the primary stable photosynthetic acceptor, a quinone (Q) molecule, is addressed by using high-level ab initio computations and realistic molecular models. The results reveal that the ET process involving the (Pheo(-) + Q) and (Pheo + Q(-)) oxidation states can be essentially seen as an ultrafast radiationless transition between the two hypersurfaces taking place via conical intersections (CIs). According to the present findings, an efficient ultrafast ET implies that the Pheo- and Q move toward each other in a given preferential parallel orientation, reaching the most effective arrangement for ET at intermolecular…
Toward an Understanding of Ultrafast Electron Transfer in Photosynthesis
2008
The mechanism of electron transfer (ET) from reduced pheophytin (Pheo−) to the primary stable photosynthetic acceptor, a quinone (Q) molecule, is addressed by using high-level ab initio computations and realistic molecular models. The results reveal that the ET process involving the (Pheo−+Q) and (Pheo+Q−) oxidation states can be seen essentially as an ultrafast radiationless transition between the two hypersurfaces taking place via conical intersections (CIs) and is favoured when the topology of the interacting moieties makes possible some overlap between the lowest occupied molecular orbitals (LUMO) of the two systems. Thus, it is anticipated that large scale motions, which are difficult …