Abstract
In this work, a practical scheme, which is a combination of a molecular fragmentation scheme and an energy decomposition analysis method, is presented for theoretical analysis of intramolecular non-covalent interactions. By fragmentation, the studied systems can be divided into the intramolecular interacting fragments and the environmental fragments via single bond homolysis breaking. Intramolecular interaction is approximated as the separated treatment of intermolecular interactions among fragments, which are analyzes quantitatively by an EDA method. Test results show that the scheme is able to provide the prediction of total interaction energy and the physical insight for intramolecular interactions simultaneously.
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