Conformational equilibrium of 1,2-dichloroethane in water: Comparison of PCM and RISM-SCF methods
Article Abstract:
The reference interaction site model (RISM)-SCF and polarizable continuum model (PCM) approaches are applied to study the conformational equilibrium of 1,2-dichloroethane (DCE) in water. The radial distribution functions between DCE and the nearest water has shown that the electrostatic repulsion between chlorine and oxygen atoms is higher in the trans conformer than in the gauche one, while the attractive interaction between chlorine and hydrogen of water is higher in the gauche conformer.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Structural relaxation in amorphous 1, 2-dichloroethane studied by transformation between conformation isomers
Article Abstract:
Raman scattering is used to study structural relaxation in amorphous 1, 2-dichloroethane (DCE) samples prepared by vapor disposition on cold substrates. The structural relaxation in amorphous DCE occurs over a wide temperature range in contrast to glass states of benzene derivatives, which can be attributed to the characteristic molecular structure of DCE.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Evidence for a diffuse interfacial region at the dichloroethane/water interface
Article Abstract:
When vibrational sum-frequency spectroscopy is used, the orientation, structure, and binding of interfacial water show that the interface is molecularly disordered. High solubility of DCE in H2O causes the interface to become more mixed instead of leading to increased water orientation at the interface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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