We have located links that may give you full text access.
Symmetry-Adapted Perturbation Theory Energy Analysis of Alkyl Fluorine-Aromatic Interactions in Torsion Balance Systems.
Journal of Physical Chemistry. A 2016 November 24
Symmetry-adapted perturbation theory (SAPT) calculations are carried out to elucidate the intermolecular interactions present between fluorinated and nonfluorinated alkyl chain groups and aromatic π systems in the folded and unfolded conformers of Wilcox torsion balance systems. The calculations predict the folded conformers to be 2.0-2.3 kcal/mol more stable than the unfolded conformers, with the preference for the folded conformer being greater in the fluorinated alkyl chain case. We also establish that a simple electrostatic analysis, based on atomic charges, is inadequate for understanding the conformational preferences of these systems. In the folded conformers, there are sizable charge penetration contributions that are not recovered by point charge models. Additionally, the SAPT analysis reveals that exchange-repulsion interactions make a significant contribution to the relative stability of the folded and unfolded conformer.
Full text links
Related Resources
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app