Modest exciton diffusion lengths dictate the need for nanostructured bulk heterojunctions in organic photovoltaic (OPV) cells; however, this morphology compromises charge collection. Here, we reveal rapid films of a fused-ring electron acceptor that, when blended with donor, already outperforms fullerene-based OPV cells. Temperature-dependent ultrafast annihilation measurements are used to resolve quasi-activationless coefficient at least 2 × 10–2 cm2/s, substantially exceeding typical...

We report a simple, low-symmetry 2-(1-(pyridine-4-methyl)-1H-1,2,3-triazol-4-yl)pyridine ligand that has both monodentate and bidentate binding sites. With platinum(II) and/or palladium(II) ions, two examples of new nona-nuclear metallo-assembly have been accessed. These complexes were characterized by NMR spectroscopy, electrospray mass spectrometry (ESI-MS), in key cases, X-ray crystallography. The cages possess three clefts comprised planar cationic panels. This structural feature enables...

Abstract We report a simple, low‐symmetry 2‐(1‐(pyridine‐4‐methyl)‐1 H ‐1,2,3‐triazol‐4‐yl)pyridine ligand that has both monodentate and bidentate binding sites. With platinum(II) and/or palladium(II) ions, two examples of new nona‐nuclear metallo‐assembly have been accessed. These complexes were characterized by NMR spectroscopy, electrospray mass spectrometry (ESI‐MS), in key cases, X‐ray crystallography. The cages possess three clefts comprised planar cationic panels. This structural...

The optical properties of two Re(CO)3(bpy)Cl complexes in which the bpy is substituted with donor (triphenylamine, TPA, ReTPA2) as well both (TPA) and acceptor (benzothiadiazole, BTD, ReTPA-BTD) groups are presented. For ReTPA2 absorption spectra show intense intraligand charge-transfer (ILCT) bands at 460 nm small solvatochromic behavior; for ReTPA-BTD ILCT transitions weaker. These assigned TPA → supported by resonance Raman data TDDFT calculations. excited-state spectroscopy shows...

The two major polymorphs of the active pharmaceutical ingredient indomethacin were studied using a combination experimental low-frequency vibrational spectroscopies, theoretical solid-state density functional theory, and ab initio molecular dynamics calculations. results enable complete spectral assignment IR Raman spectra, yield new insight into energetic dynamical factors present within solids to be understood. Ultimately, these are used rationalize thermodynamic properties crystals, which...

The stimuli responsive behaviour of charge transfer donor-acceptor metal-organic frameworks (MOFs) remains an understudied phenomenon which may have applications in tuneable electronic materials. We now report the modification characteristics a semiconducting tetrathiafulvalene-naphthalene diimide-based MOF under applied electrochemical bias and pressure. employ facile solid state situ Raman spectroelectrochemical technique, for first time characterisation electroactive MOFs, to monitor...

The self-assembly of ligands different geometries with metal ions gives rise to metallosupramolecular architectures differing structural types. rotational flexibility ferrocene allows for conformational diversity, and, as such, processes 1,1'-disubstituted could lead a variety interesting architectures. Herein, we report small family three bis-bidentate ligands, functionalized either 2,2'-bipyridine or 2-pyridyl-1,2,3-triazole chelating units. these the (usually) four-coordinate, diamagnetic...

Abstract Low‐wavenumber Raman spectroscopy is demonstrated for its potential to analyse mineralization abnormalities in human teeth. Four different dental samples were analysed this study, denoted as healthy control, mild hypomineralization, enamel caries, and AI (severely degraded due Amelogenesis imperfecta ). All specimens imaged using principal component analysis. The spectra from low‐ wavenumber midwavenumber regions simultaneously collected allowing direct comparison between the two...

Five pharmaceutically relevant compounds with increasing molecular complexity, benzoic acid, diphenylacetic l-tyrosine, celecoxib (form III), and carvedilol II), were investigated using a combination of low-frequency Raman (LFR) spectroscopy measurements theoretical solid-state density functional theory (DFT) calculations. l-Tyrosine, specifically, was in more detail to evaluate the effect rationale for specific computational parameters. The experimental data used validate DFT simulations by...

The natural black–brown pigment eumelanin protects humans from high-energy UV photons by absorbing and rapidly dissipating their energy before proteins DNA are damaged. extremely weak fluorescence of points toward nonradiative relaxation on the timescale picoseconds or shorter. However, extreme chemical physical complexity masks its photoprotection mechanism. We sought to determine electronic structural pathways in using three complementary ultrafast optical spectroscopy methods:...

Techniques enabling in situ monitoring of drug solubilization and changes the solid-state during digestion milk milk-based formulations are valuable for predicting effectiveness such improving oral bioavailability poorly water-soluble drugs. We have recently reported use low-frequency Raman scattering spectroscopy (region analysis <200 cm–1) as an analytical approach to probe drugs using ferroquine (SSR97193) model compound. This study investigates wider utilization this technique behavior...

We have recently shown that real-time monitoring of drug solubilization and changes to solid state the during digestion milk can be achieved using synchrotron small-angle X-ray scattering. A complementary laboratory-based method explore such is low-frequency Raman spectroscopy, which has been increasingly used characterize crystalline drugs their polymorphs in powders suspensions. This study investigates use this technique monitor situ process digestion, a lipolysis model/flow-through...

Resonance Raman spectroscopy is an efficient tool for multiplex imaging because of the narrow bandwidth electronically enhanced vibrational signals. However, signals are often overwhelmed by concurrent fluorescence. In this study, we synthesized a series truxene-based conjugated probes to show structure-specific fingerprint patterns with common 532 nm light source. The subsequent polymer dot (Pdot) formation efficiently suppressed fluorescence via aggregation-induced quenching and improved...

Accurate property prediction is paramount to high-throughput screening of organic photovoltaics. Here, the accuracy predicting exciton diffusion computationally examined, and several simplifications towards are explored.

A series of electron donor–acceptor compounds are reported in which both the donor and acceptor strengths systematically altered using mono-, bi-, terthiophene as donors benzo[c][1,2,5]thiadiazole (btd), dipyrido[3,2-a:2′,3′-c]phenazine (dppz), corresponding rhenium(I) complex, [ReCl(CO)3(dppz)], acceptors. The electronic properties characterized electrochemistry, absorbance emission spectroscopies, transient absorption spectroscopy. effect on frontier molecular orbital localization...

Control over the populations of singlet and triplet excitons is key to organic semiconductor technologies. In different contexts, triplets can represent an energy loss pathway that must be managed (i.e., solar cells, light-emitting diodes, lasers) or provide avenues improve conversion photon upconversion multiplication systems). A consideration in interplay exciton these systems rate intersystem crossing (ISC). this work, we design, measure, model a series new electron acceptor molecules...

A series of eight carbazole-cyanoacrylate based donor-acceptor dyes were studied. Within the influence modifying thiophene bridge, linking donor and acceptor a change in nature acceptor, from acid to ester, was explored. In this joint experimental computational study we have used electronic absorbance emission spectroscopies, Raman spectroscopy modeling (density functional theory). From these studies it found that extending bridge length allowed lowest energy transition be systematically red...

Slurry studies are useful for exhaustive polymorph and solid-state stability screening of drug compounds. Raman spectroscopy is convenient monitoring crystallization in such slurries, as the measurements can be performed situ even aqueous environments. While mid-frequency region (400–4000 cm–1) dominated by intramolecular vibrations has traditionally been used studies, low-frequency spectral (<200 probes related lattice potentially more valuable understanding subtle and/or complex behavior....

Rhenium tetrazolato complexes appended to phenol substituents are exploited for cell labelling.

Low-frequency Raman spectroscopy (LFRS) is a valuable tool to detect the solid state of amorphous and crystalline drugs in dosage forms transformation between different polymorphic forms. It has also been applied track solubilisation as suspensions milk infant formula during vitro digestion. This study reports use LFRS an approach probe drug precipitation from lipid-based delivery system (medium-chain self-nanoemulsifying system, MC-SNEDDS) Upon lipolysis digestible components MC-SNEDDS...

Abstract The morphology and crystallinity of the polymers used to fabricate bulk heterojuction (BHJ) solar cells significantly influences efficiency cells. We have variable‐temperature (VT) spectroscopy techniques, namely VT emission resonance Raman (VT‐RRS), examine how backbone linearity a conducting polymer affects its electronic response temperature variations in solution behavior. studied two types donor–acceptor BHJ with differing structures; they are...

Augmented with TDDFT, solvatochromism and resonance Raman spectroscopy of^RCp₂Ti(C₂Fc)₂complexes are consistent the characterization of lowest-energy electronic transition as a delocalized ethynylferrocene to Ti^IVcharge transfer.

The influence of the fluorination positions on optical and electronic properties a pair donor–acceptor (DA)-based regioisomers is explored. In regioisomers, was varied between 2 3 benzothiadiazole (BTD) acceptor units. Although structural variation small, significant variations in two compounds were observed. These observed most markedly excited-state with 15 nm (280–390 cm–1) red shift emission regioisomers. combination resonance Raman spectroscopy (RRS) density functional theory (DFT)...

The two major polymorphs of the active pharmaceutical ingredient indomethacin were studied using a combination experimental low-frequency vibrational spectroscopies, theoretical solid-state density functional theory and \textit{ab initio} molecular dynamics calculations. results enable complete spectral assignment IR Raman spectra, yield new insight into energetic dynamical factors present within solids to be understood. Ultimately, these are used rationalize thermodynamic properties...