Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

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• 作者：Marco Garci虂a-Revilla ; Paul L. A. Popelier ; Evelio Francisco ; A虂ngel Marti虂n Penda虂s
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2011
• 出版时间：June 14, 2011
• 年：2011
• 卷：7
• 期：6
• 页码：1704-1711
• 全文大小：889K
• 年卷期：v.7,no.6(June 14, 2011)
• ISSN：1549-9626

文摘

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.