Evaluation of functional group contributions to excess volumetric properties of solvated molecules
Article Abstract:
The excess compressibility of solvation has been studied by extending the hydration shell model developed by Matubayasi and Levy. The extensions would allow the solution compressibilites to be determined by reducing statistical errors, optimize entropy and account for the spatial range of contributions around solutes. The approach was used in modeling water, methane and methanol in water. Results indicated that compressibility is influenced by the localized effects of the solute on the solvent. Moreover, for methanol, the localized effects of one solute group are independent of the others.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
On the magnetic susceptibility of fluorine
Article Abstract:
The first experimental measurement of the isotropic magnetic susceptibility, chi-iso, for F2 was found to be (-9.627 + 0.062) x 10(to the 6th power)(cgs). The value was measured on a paramagnetic gaa analyaer (PGA) configured to be compatible with the aggressive F2. The PGA was shown to respond linearly with chi iso and was calibrated using the response from several pure gases and their literature chi-iso values. The importance of the many-electron correlation effect in F2 was revealed by DFT calculations that were found to converge to a value much closer to the experimental value.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Chaos during the reduction of iodate in alkaline solution: geometrical effect of the electrode. Electrode modification from the electrolysis of (M(bipyridine)3)(ClO4)2(M = Co(super II), Fe(super II), and Ru(super II)) in media of low dielectric constant. Electrocatalytic behavior and an amperometric C60 sensor
- Abstracts: Effect of BSA binding on photophysical and photochemical properties of triarylmethane dyes. Laser flash photolysis study on photophysical and photochemical properties of C82
- Abstracts: Structural transitions and glass formation. Nonlinear kinetic and thermodynamic properties of monomeric organic glasses
- Abstracts: Effect of double bonds on the conducting properties of ciguatoxin 3C and tetrahydropyrane-based polymers: A theoretical study
- Abstracts: Catalytic hydrodeoxygenation of methyl-substituted phenols: Correlations of kinetic parameters with molecular properties