Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using (25)Mg and (43)Ca solid-state NMR: a DFT study.
Identifieur interne : 000976 ( Main/Exploration ); précédent : 000975; suivant : 000977Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using (25)Mg and (43)Ca solid-state NMR: a DFT study.
Auteurs : Christel Gervais [France] ; Cameron Jones [Australie] ; Christian Bonhomme [France] ; Danielle Laurencin [France]Source :
- Acta crystallographica. Section C, Structural chemistry [ 2053-2296 ] ; 2017.
Abstract
With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like (25)Mg and (43)Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the (25)Mg and (43)Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.
DOI: 10.1107/S205322961601929X
PubMed: 28257015
Affiliations:
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<front><div type="abstract" xml:lang="en">With the increasing number of organocalcium and organomagnesium complexes under development, there is a real need to be able to characterize in detail their local environment in order to fully rationalize their reactivity. For crystalline structures, in cases when diffraction techniques are insufficient, additional local spectroscopies like (25)Mg and (43)Ca solid-state NMR may provide valuable information to help fully establish the local environment of the metal ions. In this current work, a prospective DFT investigation on crystalline magnesium and calcium complexes involving low-coordination numbers and N-bearing organic ligands was carried out, in which the (25)Mg and (43)Ca NMR parameters [isotropic chemical shift, chemical shift anisotropy (CSA) and quadrupolar parameters] were calculated for each structure. The analysis of the calculated parameters in relation to the local environment of the metal ions revealed that they are highly sensitive to very small changes in geometry/distances, and hence that they could be used to assist in the refinement of crystal structures. Moreover, such calculations provide a guideline as to how the NMR measurements will need to be performed, revealing that these will be very challenging.</div>
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