Sentence examples for model complexes from inspiring English sources

For the monodentate complex, the U=Os and U=Oas modes were calculated to occur at 894 and 982 cm-1 (Fig. 13b); and hence, these vibrations may not be helpful in distinguishing between mono- and bidentate complexation because they do not change frequency between the two model complexes.

Distorted trigonal prismatic geometries result from geometry optimizations of oxidized model complexes 2a (2a).

The model complexes, in which hydrogen bonds and halogen bonds coexist, show additivity.

This article revisits DFT treatments of existing mononuclear Mo(0) pentaphosphine-based model complexes.

Uranyl-carbonate model complexes reproduce experimental EXAFS and NMR results provided explicit solvation (i.e., including H2O molecules) is included.

(c) An outer-sphere configuration has a higher potential energy than either of the two inner-sphere model complexes.

Using model complexes, the characteristics of alternative (associative) mechanisms that have been proposed for the metallophosphatase catalysed reaction are explored.

Nitrogen hyperfine and quadrupole coupling constants for VO2+ model complexes were calculated and compared with experimental data.

Similarly, changes in the vanadium hyperfine coupling constant with ligand binding have been calculated using model complexes and DFT methods.

Based on the optimized data from computed model complexes 1, 2, and 3, this oxo specie is most probably the oxide group.

The mechanism of nitrate reduction was also investigated using DFT calculations on active site model complexes containing Mo and W at the metal center.