Energetique des liaisons inter- et intramoleculaires dans les trois isomeres de l'aminopyridine

Article Abstract:

Data on the thermodynamics of the three aminopyridine isomers is presented. The data were gathered using combustion calorimetry, sublimation calorimetry and differential thermal analysis. Data include enthalpies of combustion, sublimation and fusion as well as triple point temperatures, relative stability, resonance energies, atomization enthalpies and enthalpy of the intermolecular bonds.

Research, Thermodynamics, Aminopyridines

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A combined QM/MM study of ligand substitution enthalpies in the L2Fe(CO)3, RuCpL2Cl, and RuCp*L2CL systems

Article Abstract:

A combined density functional and molecular mechanics approach (QM/MM) has been validated in a study of the substitution reactions. Steric influence of R substituents on substitution enthalpies correlates well with data acquired experimentally. The QM/MM approach can deliver molecular structures that agree well with experimental estimates.

Observations, Molecular structure, Density functionals, Density functional theory, Organometallic chemistry, Ligands, Ligands (Chemistry), Substitution reactions

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Etude d'ions negatifs prepares "in situ" dans un piege ionique quadripolaire

Article Abstract:

Negative ion analysis by use of a gas chromatography quadrupole ion trap mass spectrometer and in situ ionization is complicated by the simultaneous capture of anions and cations, detection problems, and inaccurate mass spectra recordings. The article text is in French.

Methods, Analysis, Mass spectrometry, Gas chromatography, Ionization, Anions

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