Calculations on the electronic excited states of ureas and oligoureas
Article Abstract:
High-level quantum chemical calculations are performed to compute the excited states of various simple ureas to recreate their empirical spectra and give model systems for matrix method calculations. It is demonstrated that CASSCF/CASPT2 calculations can reproduce most of the empirical ultraviolet (UV) transitions of simple ureas and a urea dimer and the experimental spectrum cannot be recreated without including the electronic excitations involving the side chains.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
Significant conformational changes associated with molecular transport in a crystalline solid
Article Abstract:
Confocal Raman microspectrometry is used to study the C-Br stretching band for the gauche end-group conformation of the 1,8-dibromooctane guest molecules, allowing an assessment of possible changes in the conformational properties of the guest molecules as a consequence of the exchange process. The wider implications are discussed in relation to fundamental aspects of the molecular transport process in the crystalline solid.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
Diversifying the solid state and lyotropic phase behavior of nonionic urea-based surfactants
Article Abstract:
The solid state and lyotropic phase behavior of new nonionic urea-based surfactants is examined. These new surfactants are compared with other nonionic urea surfactants and the structure-property correlations are examined for this novel group of self-assembling amphiphiles.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: A TDDFT study of the excited states of DNA bases and their assemblies. Complexes of DNA bases and Watson-Crick base pairs with small neutral gold clusters
- Abstracts: A lattice protein with an amyloidogenic latent state: Stability and folding kinetics. Folding of A three-helix bundle at the folding speed limit
- Abstracts: Electrical bistability in electrostatic assemblies of CdSe nanoparticles. Memory-switching phenomenon in acceptor-rich organic molecules: Impedance spectroscopic studies
- Abstracts: Enthalpy-entropy contributions to the potential of mean force of nanoscopic hydrophobic solutes. Dynamics of water trapped between hydrophobic solutes
- Abstracts: Effect of graphitization on the wettability and electrical conductivity of CVD-carbon nanotubes and films. Polysulfone-ZrO(sub 2) surface interactions: The influence on formation, morphology and properties of Zirfon-membranes