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.

Petrochemical Manufacturing, Benzene, Aniline

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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.

Industrial Organic Chemicals, Imidazole, Usage, Magnetic properties, Electron paramagnetic resonance

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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.

Radicals (Chemistry), Electric charge and distribution, Electric charge

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