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Binding Energies of the Silver Ion to Small Oxygen-Containing Ligands: Determination by Means of Density Functional Theory and Threshold Collision-Induced Dissociation
- Source :
- The Journal of Physical Chemistry A. 106:2908-2914
- Publication Year :
- 2002
- Publisher :
- American Chemical Society (ACS), 2002.
-
Abstract
- The binding enthalpies at 0 K of the silver ion to water, methanol, ethanol, diethyl ether, and acetone were calculated using density functional theory (DFT) using the hybrid B3LYP level of theory with the DZVP basis set; they were also measured using the threshold collision-induced dissociation (CID) method. There is good agreement between the two sets of data. For the five ligands, the DFT/threshold CID values are: water, 28.1/31.6 ± 2.5; methanol, 30.1/33.0 ± 3.7; ethanol, 32.0/33.9 ± 3.5; diethyl ether, 33.3/33.2 ± 1.5; and acetone, 36.2/38.0 ± 1.4 kcal/mol. The average of the absolute differences between the DFT and threshold CID results is 2.0 kcal/mol, a value smaller than the average experimental uncertainty of 2.5 kcal/mol. For identical ligands, the silver ion binding energies are lower than the lithium ion binding energies, but higher than the sodium ion binding energies.
Details
- ISSN :
- 15205215 and 10895639
- Volume :
- 106
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry A
- Accession number :
- edsair.doi...........51d1232f6bcc0c8cd654be190e249c9d
- Full Text :
- https://doi.org/10.1021/jp014005+