The molecular structures and absorption spectra of triphenylamine dyes containing different numbers of anchoring groups (S1-S3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated geometries indicate that strong conjugation is formed in the dyes. The interfacial charge transfer between the TiO(2) electrode and S1-S3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π → π* transitions according to the qualitative agreement between the experimental and calculated results. The effect of anchoring group number on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1007/s00894-011-1208-z | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Molecular Dynamics Simulations on Heat Transport of Nanoconfined Water under Electric Fields: Effect of Nanochannel Size.
J Phys Chem B
December 2024
School of Energy and Power Engineering, Northeast Electric Power University, Jilin 132012, China.
When water is confined in a nanochannel, its thermodynamic and kinetic properties change dramatically compared to the macroscale. To investigate these phenomena, we conducted nonequilibrium molecular dynamics simulations on the heat transfer in copper-water nanochannels with lengths ranging from 12 to 20 nm in the absence and presence of an electric field. The results indicate that in the absence of an electric field ( = 12-20 nm), the binding force between water molecules in the 20 nm nanochannel is the weakest, facilitating thermal motion in the liquid phase.
View Article and Find Full Text PDFSolvation structure and dynamics of the thiocyanate anion in mixed N,N-Dimethylformamide-water solvents: A molecular dynamics approach.
Chemphyschem
December 2024
University of Ioannina, Chemistry, 45110, Ioannina, GREECE.
The solvation structure and dynamics of the thiocyanate anion at infinite dilution in mixed N, N-Dimethylformamide (DMF)-water liquid solvents was studied using classical molecular dynamics simulation techniques. The results obtained have indicated a preferential solvation of the thiocyanate anions by the water molecules, due to strong hydrogen bonding interactions between the anion and water molecules. A first hydration shell at short intermolecular distances is formed around the SCN- anion consisting mainly by water molecules, followed by a second shell consisting by both DMF and water molecules.
View Article and Find Full Text PDFStepwise Modulation of Bridged Single-Benzene-Based Fluorophores for Materials Science.
Chemistry
December 2024
Universitat Duisburg-Essen, Institute of organic chemistry, Universitätsstraße 7, 45117, Essen, GERMANY.
In recent years, researchers studying fluorogenic samples have steadily shifted from using large, expensive, poorly soluble fluorophores with complex synthetic sequences to smaller, simpler p scaffolds with low molecular weight. This research article presents an in-depth study of the photophysical properties of five bridged single-benzene-based fluorophores (SBBFs) investigated for their solution and solid-state emission (SSSE) properties. The compounds O4, N1O3, N2O2, N3O1, and N4 are derived from a central terephthalonitrile core and vary in the amount of oxygen and nitrogen bridging atoms.
View Article and Find Full Text PDFFLUORESCENCE DETECTION OF DNA/RNA G-QUADRUPLEXES (G4s) BY TWICE-AS-SMART LIGANDS.
ChemMedChem
December 2024
Universite de Dijon, Institut de Chimie Moleculaire, ICMUB CNRS UMR6302, 9, avenue Alain Savary, 21078, Dijon, FRANCE.
Fluorescence detection of DNA and RNA G-quadruplexes (G4s) is a very efficient strategy to assess not only the existence and prevalence of cellular G4s but also their relevance as targets for therapeutic interventions. Among the fluorophores used to this end, turn-on probes are the most interesting since their fluorescence is triggered only upon interaction with their G4 targets, which ensures a high sensitivity and selectivity of detection. We reported on a series of twice-as-smart G4 probes, which are both smart G4 ligands (whose structure is reorganized upon interaction with G4s) and smart fluorescent probes (whose fluorescence is turned on upon interaction with G4s).
View Article and Find Full Text PDFAchieving precise control over the molecular periphery of dibenzoixenes through modular synthesis.
Chemistry
December 2024
Ulsan National Institute of Science and Technology, Chemistry, UNIST-gil 50, Bldg.108, Rm901-5, 44919, Ulsan, KOREA, REPUBLIC OF.
Nanographenes and polycyclic aromatic hydrocarbons, both finite forms of graphene, are promising organic semiconducting materials because their optoelectronic and magnetic properties can be modulated through precise control of their molecular peripheries. Several atomically precise edge structures have been prepared by bottom-up synthesis; however, no systematic elucidation of these edge topologies at the molecular level has been reported. Herein, we describe rationally designed modular syntheses of isomeric dibenzoixenes with diverse molecular peripheries, including cove, zigzag, bay, fjord, and gulf structured.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!