期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 137, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-018-2391-0
关键词
Conceptual density functional theory; Reactivity principles; Chemical potential; Charge transfer; Dipolar cycloadditions
资金
- NSERC
- York University
- Compute Canada
We analyze the validity of the || big is good rule over a set of different 1,3-dipolar cycloaddition reactions. We consider different factors that could be important in the practical application of this principle, chiefly: intermolecular interactions and geometry reorganization. We observe that while a simple model of the reagent-reagent perturbations suffices to describe charge transfer in these reactions, it fails when applied to the || big is good rule. On the contrary, geometry changes are proven to be of paramount importance and only when they are correctly taken care of the || big is good rule provides accurate predictions.
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