期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 34, 页码 6918-6925出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b06546
关键词
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资金
- SPP1807 Control of London dispersion interactions in molecular chemistry [MA5063/3-2]
- International Research Training Group 1422
Often have you heard that complexes containing close Au(I) contacts are strongly influenced by what has come to be known as aurophilic interactions. In this work, local orbital analysis is carried out to separate competing metallophilic and other weak interactions at the correlated level in three selected molecular crystals. We carefully separate and discuss the different contributions to the total interaction energy of dimers and trimers according to their spatial location, and identify the relative weight in binding. Changes according to the orientation of the monomers have also been computed. Our results show that although metallophilic contacts contribute to the overall stability and the structure of the crystals, they are not at all dominant, and ligand-ligand interactions can easily outweigh the latter.
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