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An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment

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Abstract

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.

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Authors and Affiliations

  1. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry; College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China

    Peifeng Su & Hongjiang Chen

  2. Collaborative Innovation Center of Chemistry for Energy Materials; State Key Laboratory of Physical Chemistry of Solid Surfaces; College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, 361005, China

    Wei Wu

Authors
  1. Peifeng Su
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  2. Hongjiang Chen
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  3. Wei Wu
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Correspondence to Peifeng Su.

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Su, P., Chen, H. & Wu, W. An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment. Sci. China Chem. 59, 1025–1032 (2016). https://doi.org/10.1007/s11426-016-0007-2

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  • DOI: https://doi.org/10.1007/s11426-016-0007-2

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