| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5393024 | Computational and Theoretical Chemistry | 2016 | 7 Pages |
Abstract
DFT calculations were performed to determine the affinity of the [Ca(H2O)5]2+ aquacomplex for monofunctional oxo, aza, sulfur and phosphorus ligands through the calculation of the interaction enthalpy and correlation with geometric, electronic and other energetic parameters (EDA method) that are related with the binding strength.99
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
![DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands](/preview/png/5393024.png "First Page Preview: DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands")
Authors
Daniel Garcez S. Quattrociocchi, Glaucio Braga Ferreira, Leonardo Moreira da Costa, José Walkimar de M. Carneiro,