CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.
Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .
Resultados aprovechables
Very thorough theoretical and experimental studies of the NMR properties of the water molecule have been carried out to a greater level of accuracy than in any previous work. Excellent agreement between theoretical predictions and the results of experimental measurements has been achieved. This confirms the validity of the theoretical approach and its analysis (via surfaces properties) of the phenomena investigated (nuclear shielding, spin-spin coupling, isotope and temperature effects). New fields of interest emerged during the experimental work most of which took place in Moscow with a small amount carried out in Sheffield. These include the proton relaxation in water, equilibrium and exchange phenomena for water in organic solvents and the nuclear Overhauser effect work.
For the ethyne molecule a very careful experimental study has been made. This involved first synthesizing all the various isotopomers of ethyne and then measuring their NMR spectra. Isotope effects on the shielding constants and spin-spin coupling constants have been measured to a very high accuracy. Ab initio calculations of the NMR property surfaces have been carried out and are currently in the process of analysis. Several papers on the ethyne work will be written and submitted in due course. A feature of great interest in the experimental work on ethyne was the orientation of the ethyne molecules in the very large magnetic fields used.
The ethane molecule and most of its many isotopomers containing deuterium and carbon-13 have been synthesized and their NMR spectra measured to high accuracy. At the time of writing no calculations on ethane have been performed although it is intended to make some calculations on this molecule during 1998. No work has been carried out on ethene but, again, work on this is planned for the future.
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