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.

Quantum theory, Quantum mechanics, Hydrogen bonding

---

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.

Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Platinum

---

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.

Hydrocarbons

Similar abstracts:

• Abstracts: Calculation of the potential of mean force for the binding of glucose to benzene in aqueous solution. Atomistic molecular dynamics simulation of benzene as a solute in a columnar discotic liquid crystal
• Abstracts: A possible mechanism for the substrate effect on hydrogel formation. Heterogeneous polymerization of hydrogels on hydrophobic substrate
• Abstracts: Dynamic disorder and conformer exchange in the crystalline monomer of polycarbonate. Scaling aspects of the kinetics of thermally induced phase seperation in bisphenol a polycarbonate/poly(methyl methacrylate) blends
• Abstracts: On the nature of the fluorescent state in beta-nitrotetraarylporphyrins. Photophysical and structural properties of saddle-shaped free base porphyrins: evidence for an "orthogonal" dipole moment
• Abstracts: A density functional study on the effect of the trans axial ligand of cobalamin on the homolytic cleavage of the C0-C bond

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.