DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands
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- 作者：Daniel Garcez S. Quattrociocchia ; Glaucio Braga Ferreiraa ; Leonardo Moreira da Costab ; leonardocosta@uezo.rj.gov.br" class="auth_mail" title="E-mail the corresponding author ; José ; Walkimar de M. Carneiroa ; walk@vm.uff.br" class="auth_mail" title="E-mail the corresponding author
- 关键词：[Ca(H2O)5]2+ cation ; Oxo ; Aza ; Phosphorous and sulfur ligands ; Interaction strength ; Energy decomposition analysis
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 January 2016
- 年：2016
- 卷：1075
- 期：Complete
- 页码：104-110
- 全文大小：666 K
文摘
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Model compounds have exothermic interaction enthalpy with the metal center.
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Phosphoryl and carbonyl groups are the most efficient to capture the Ca2+ cation.
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Interactions of ligands with the metal center are modulated by electronic effects.
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Electrostatic is the main component to the ligand–metal interaction.