Abstract
The use of molecular mechanics calculations to supplement experimental data in standard X-ray crystallography and NMR refinements is discussed and it is shown that structures can be locally improved by the use of quantum chemical calculations. Such calculations can also be used to interpret the structures, e. g. to decide the protonation state of metal-bound ligands. They have shown that metal sites in crystal structures are frequently photoreduced or disordered, which makes the interpretation of the structures hard. Similar methods can be used for EXAFS refinements to obtain a full atomic structure, rather than a set of metal - ligand distances.
Original language | English |
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Pages (from-to) | 607-625 |
Journal | Dalton Transactions |
Issue number | 6 |
DOIs | |
Publication status | Published - 2007 |
Bibliographical note
The information about affiliations in this record was updated in December 2015.The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
Subject classification (UKÄ)
- Theoretical Chemistry (including Computational Chemistry)