Impact of the computational method on the geometric and electronic properties of oligo(phenylene vinylene) radical cations

Article Abstract:

The quantum-chemical study of the electronic and optical properties of unsubstituted oligo(phenylene vinylene) radical cations was reported. The goal is to distinguish the impact of the choice of molecular geometry from the impact of the choice of quantum-chemical method, on the calculated optical transition energies and the optical excitation is localized with HF-CI and delocalized with TD-DFT, almost irrespective of the molecular geometry.

Analysis, Optical properties, Oligomers, Vinyl compounds, Hartree-Fock approximation, Phenyl compounds

---

A joint experimental and theoretical study of the infrared spectra of 2-Methyl-4-nitroaniline crystals oriented on nanostructured poly (tetrafluoroethylene) substrates

Article Abstract:

A joint experimental and theoretical investigation of the normal modes of vibration of crystalline 2-methyl-4-nitroaniline (MNA) deposited on nanostructured poly (tetrafluoroethylene) (PTFE) by means of polarized FT-IR spectroscopy is presented. Two different structural arrangements of MNA crystals with respect to the underlying PTFE substrates are produced and characterized.

Chemical properties, Methyl groups, Methyl group

---

Infrared spectroscopy of carbon materials: a quantum chemical study of model compounds

Article Abstract:

A theoretical study of the infrared spectra of chemical structures that are suitable to the description of the surface chemistry of carbon materials is presented. Findings stated that the frequencies of the C=O bonds present in acid functional groups were systematically lowered when phenolic groups were close enough to establish hydrogen bonds.

Observations, Carbon, Hydrogen bonding, Hydrogen bonds, Surface chemistry

Similar abstracts:

• Abstracts: Infrared study of the effect of hydration on the amide I band and aggregation properties of helical peptides. On the temperature dependence of amide I frequencies of peptides in solution
• Abstracts: Electron transfer and electrocatalytic properties of the immobilized methionine80alanine cytochrome c variant
• Abstracts: Band electronic structure of polyphenanthrene and polyacene dopes with lithium. Maristentorin, a novel pigment from the positively phototactic marine ciliate Maristentor dinoferus, is structurally related to hypericin and stentorin
• Abstracts: Studies of photoinduced electron transfer and energy migration in a conjugated polymer system for fluorescence 'turn-on' chemosensor applications
• Abstracts: From ATP to electron transfer: Electrostatics and free-energy transduction in nitrogenase. Analysis of electrostatics and correlated motions for hydride transfer in dihydropholate reductase

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.