Parsing of the free energy of aromatic-aromatic stacking interactions in solution
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
We report an analysis of the energetics of aromatic-aromatic stacking interactions for 39 non-covalent reactions of self- and hetero-association of 12 aromatic molecules with different structures and charge states. A protocol for computation of the contributions to the total energy from various energetic terms has been developed and the results are consistent with experiment in 92% of all the systems studied. It is found that the contributions from hydrogen bonds and entropic factors are always unfavorable, whereas contributions from van-der-Waals, electrostatic and/or hydrophobic effects may lead to stabilizing or destabilizing factors depending on the system studied. The analysis carried out in this work provides an answer to the questions "What forces stabilize/destabilize the stacking of aromatic molecules in aqueous-salt solution and what are their relative importance?"
Details
Original language | English |
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Pages (from-to) | 1424-1434 |
Number of pages | 11 |
Journal | Journal of Chemical Thermodynamics |
Volume | 43 |
Issue number | 10 |
Publication status | Published - Oct 2011 |
Peer-reviewed | Yes |
External IDs
ORCID | /0000-0002-2335-0260/work/142246476 |
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Keywords
ASJC Scopus subject areas
Keywords
- Aromatic stacking, Energy decomposition, Hetero-association, Self-association