Theoretical study on electronic and solvent reorganization associated with a charging process of organic compounds. 2. A new decomposition procedure into electrostatic and nonelectrostatic responses
Article Abstract:
A new procedure to decompose the solvent response to solute perturbation into electrostatic and nonelectrostatic components, to understand solvent reorganization process, is proposed. The ab initio reference interaction site model-self consistent field (RISM-SCF) method is applied to depict the solvent reorganization process and electronic structures of N,N-dimethylaniline (DMA) and 1,4-dimethoxybenzene (DMB) associated with a charging process in acetonitrile solutions.
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:
A new family of pi-conjugated delocalized biradicals: Electronic structures of 1,4-bis(2,5-diphenylimidazol-4-ylidene)cyclohexa-2,5-diene
Article Abstract:
A new family of pi-conjugated delocalized biradical compound, 1,4-bis(2,5-diphenylimidazol-4-ylidene)cyclohexa-2,5-diene (BDPI-2Y) is developed. Controlling the equilibrium between a diamagnetic state and a paramagnetic state would provide significant progress in the filed of biradical chemistry, and the materials with the biradical character in a ground state would lead to a novel development of molecular-based organic magnets.
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:
Local ordering in liquids: Solvent effects on the hyperfine couplings of the cyclohexadienyl radical
Article Abstract:
The methylene proton and muon hfcs of the cyclohexadienyl radical are measured in neat solvents and mixtures of various polarities between octadecane and water. It is found that these polarities are directly proportional to the concentration of the dipole moments and the magnitude of the dipole moment.
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: Theoretical study of the adsorption and decomposition of Sarin on magnesium oxide. Theoretical study of the adsorption of formaldehyde on magnesium oxide nanosurfaces: Size effects and the role of low-coordinated and defect sites
- Abstracts: Electrooxidation mechanisms and discharge characteristics of borohydride on different catalytic metal surfaces
- Abstracts: Photoisomerization of azobenzenes and spirocompounds in nematic and in twisted nematic liquid crystals. Waveguide spectroscopic characterization of 3D anisotropies in conventionally photooriented and annealed films of liquid crystalline and amorphous azobenzene polymers
- Abstracts: The role of surface deconstruction in the autocatalytic decomposition of formate and acetate on Ni(110) . Compensation effect in the hydrogenation/dehydrogenation kinetics of metal hydrides
- Abstracts: A theoretical study on electronic structures of TiO2: Effect of Hartree-Fock Exchange. part 2 Reversible storage of molecular hydrogen by sorption into multilayered TiO2 nanotubes