Solvent effects on structure and reaction mechanism: a theoretical study of [2+2] polar cycloaddition between ketene and imine
Article Abstract:
The effects of aqueous solvent on structures and mechanism of the [2+2] cycloaddition between ketene and imine were investigated by using correlated MP2 and MP4 levels of ab initio molecular orbit theory in conjunction with the dielectric continuum Generalized Conductor-like Screening Model for solvation. Results showed that reactions in the gas phase and in aqueous solution have very different topology on the free energy surfaces but have similar characteristic motion along the reaction coordinate. Electrostatic solute-solvent interaction led to a lower activation energy.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Theoretical study of adsorption of water dimer on the perfect MgO(100) surface: molecular adsorption versus dissociative chemisorption
Article Abstract:
An ideological study on the method of adsorption of the water dimer on the perfect MgO(100) surface using the initial enclosed cluster process is presented. The analysis indicates that the multiple coadsorped molecules would generate a noticeable variety of hydroxyls.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Theoretical prediction of a new dinitrogen reduction process: utilization of four dihydrogen molecules and a Zr2Pt2 cluster
Article Abstract:
A study was conducted to investigate the mechanisms of dinitrogen reduction to hydrazine by four dihydrogen molecules and a Zr2Pt2 cluster at the density functional level. The result confirms that this reduction is predicted to be feasible.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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