期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 6, 页码 1704-1711出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct2001842
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资金
- Spanish MICINN [CTQ2009-08376]
- European Union FEDER
- MALTA [CSD2007-00045]
- FICyT [IB09-019]
We analyze the behavior of the profiles of delocalization indices (DIs) between relevant pairs of atoms along reaction coordinates for a set of model chemical processes. A relationship between the topology of the DI and the nature of the underlying chemical change is reported. As shown, exponential shapes correspond to the traditional category of repulsive/nonbonded interactions, while sigmoidal profiles signal the formation/breaking of chemical links.
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