کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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216467 | 1426272 | 2011 | 11 صفحه PDF | دانلود رایگان |
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?”
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► A protocol for decomposition of the free energy of aromatic stacking is developed.
► The factors stabilizing/destabilizing stacking of aromatic molecules are defined.
► Hydrophobic contribution is found to be dominant.
Journal: The Journal of Chemical Thermodynamics - Volume 43, Issue 10, October 2011, Pages 1424–1434