Solvent effects of the UV (n->pi*) and NMR [(super 13)C and (super 17)O] spectra of acetone in aqueous solution. An integrated car-parrinello and DFT/PCM approach
Article Abstract:
The study tested an integrated computational tool rooted in the density functional theory, the polarizable continuum model, and the Car-Parrinello dynamics by using the accurate reproduction of ultraviolet and nuclear resonance spectra of acetone in aqueous solution. The analysis and solution of several conceptual and practical issues results in a robust and effective approach, which also can be used by nonspecialists and provides a general and powerful complement to experimental techniques.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
User Contributions:
Comment about this article or add new information about this topic:
Effect of irradiation sources and oxygen concentration on the photocatalytic oxidation of 2-propanol and acetone studied by in situ FTIR
Article Abstract:
The photocatalytic oxidation (PCO) of 2-propanol and acetone studied on TiO2 powder at high coverage at various oxygen concentrations using in situ FTIR. It was found that the acetone decay rate during acetone PCO was much faster than that of acetone formed as an intermediate during 2-propanol PCO at the same oxygen concentration.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
TiO2 photo catalytic degradation of dichloromethane: an FTIR and solid-state NMR study
Article Abstract:
A study is conducted, by using in situ FTIR and solid-state nuclear magnetic resonance (SSNMR) methods, to examine the photocatalyic oxidation of dichloromethane over TiO2. The result reveals the presence of formyl chloride as a new intermediate for this oxidation reaction.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Solvation and polarization of the n-methyl amine molecule in aqueous solution: A combined study of quantum mechanics and integral equation theory in three dimensions
- Abstracts: The effect of salt stoichiometry on protein-salt interactions determined by ternary diffusion in aqueous solutions
- Abstracts: Protein binding onto surfactant-based synthetic vesicles. Dielectric behavior of aqueous micellar solutions of betaine-type surfactants
- Abstracts: Liquid-liquid phase separation and microscopic structure in rubidium-ammonia solutions observed using X-ray absorption spectroscopy
- Abstracts: Effect of salt identity on the phase diagram for a globular protein in aqueous electrolyte solution. Hofmeister effects in pH measurements: Role of added salt and co-ions