Electron density shift description of non-bonding intramolecular interactions

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• 作者：Goar Sá ; nchez-Sanz^a ; ^{goar@iqm.csic.es} ; Cristina Trujillo^a ; ^b ; Ibon Alkorta^a ; José ; Elguero^a
• 关键词：MP2 ; Intramolecular interactions ; Electron density shift ; Molecular tailoring
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：1 July, 2012
• 卷：991
• 期：Complete
• 页码：124-133
• 文件大小：1305 K

摘要

A new methodology is described for the study of the electron density shift in intramolecular interactions. The methodology has been tested in an intermolecular complex and compared to the electron density shift obtained as the difference between the complex and the isolated monomers. The molecular fragmentation procedures and its application to hydrogen bonds, chalcogen-chalcogen interactions, nitrogen-boron interactions, dihydrogen interactions and silicon-nitrogen interactions are described. A careful selection of the fragmentation scheme is necessary in order to describe correctly the electron density shift in the intramolecular interactions. For this reason, different orders of fragmentation have been studied and analyzed pointing out the problems and limitations which are inherent to the methodology. It has been found that this methodology is a new tool which provides a good qualitative description of the electron density shift within the interacting region between two or more contacts, in both inter and intramolecular contacts with a reasonable low computational cost.