Theoretical study of temperature and solvent dependence of the free-energy surface of the intramolecular electron-transfer based on the RISM-SCF theory: application to the 1,3-dinitrobenzene radical anion in acetonitrile and methanol

Article Abstract:

The free-energy surfaces along the intramolecular electron-transfer reaction path of the 1,3-dinitrobenzene radical anion in acetonitrile and methanol are examined with reference interaction site model self-consistent field theory. The electronic coupling strength behavior is described in terms of the strong polarization induced by the hydrogen bond between the solute and solvent in the methanol solution.

Electron transport

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Adsorption of methanol on the MgO(100) surface: An infrared study at room temperature

Article Abstract:

A study of methanol adsorbed on the (100) face of MgO is presented at room temperature and elevated methanol pressures using transmission Fourier transform infrared spectroscopy. It is concluded that once surface sites are occupied and a complete monolayer has formed, the methanol begins to condense in multilayers, creating a thin film on the surface with properties similar to liquid methanol.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Magnesium Oxide, Analysis, Spectra, Fourier transform infrared spectroscopy

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Monte Carlo study of the temperature dependence of the residual heat capacity of pure fluids. The case of compressed supercritical method

Article Abstract:

The isothermal-isobaric Monte Carlo simulation technique was used to study the behavior of residual heat capacity of compressed supercritical methanol was studied. Further, the experimentally observed maximum of the heat capacity of some sterically hindered alcohols are elucidated.

Monte Carlo method, Monte Carlo methods

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