Further quantum mechanical evidence that difluorotoluene does not hydrogen bond
Article Abstract:
The hydrogen-bonding properties of diflurotoluene (F) are investigated by carrying out calculations on the methylated DNA base pairs adenine:thymine and adenine: diflurotoluene and geometries are optimized using hybrid density functional theory. The functional counterprise methods are used to correct for the basis set superposition error (BSSE) and the interaction energies are also corrected for fragment relaxation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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In-situ soft X-ray studies of toluene catalytic oxidation on the Pt(111) surface
Article Abstract:
The reaction mechanism and intermediates for toluene catalytic oxidation on the Pt(111) surface is characterized using a combination of in-situ soft X-ray and UHV methods. This combination of in-situ soft X-ray and UHV methods has provided a detailed mechanistic description of toluene catalytic oxidation on the Pt(11) surface.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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A promising material for use as a hydrocarbon trap
Article Abstract:
SSZ-33 is tested for possible application as a hydrocarbon trap by investigating the temperature desorption behavior of toluene. The results obtained are compared with zeolites beta, Y, mordenite and ZSM-5.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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