Energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

• 作 者: Peifeng Su Hongjiang Chen Wei Wu
• 机 构: Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry an
• 出 处: Science China(Chemistry)
• 发表日期: 2016年08期
• 关键词: intramolecular covalent fragmentation highlight interacting bonding implicit die

In this work, the intra-EDA method, which is a recently developed energy decomposition analysis scheme for intramolecular non-covalent interaction is extended from gas phase to solvated environment. It is the first analysis scheme that performs analysis for intramolecular interaction in solution. By fragmentation scheme, a molecule is divided into intramolecular interacting fragments and environmental fragments via single bond homolysis breaking. The solvent effect is taken into account by implicit solvation model. Intramolecular interaction free energy is estimated as the separated treatment of inter-fragment interactions in dielectric environment. The analysis results highlight the importance of solvent effects to intramolecular non-covalent interaction.

It is the first analysis scheme that performs for intramolecular interaction in solution. By fragmentation scheme, a molecule is divided into intramolecular interacting fragments and environmental fragments via single bond homolysis breaking. The solvent effect is taken into account by implicit solvation model. Intramolecular interaction estimated as the separated treatment of inter-fragment interactions in dielectric environment The analysis results highlight the importance of solvent effects to intramolecular non-covalent interaction.