Projects per year
Abstract
Solvent effects are implicated as playing a major role in modulating electrostatic interactions via through-space and polarization effects, but these phenomena are often hard to dissect. By using synthetic molecular torsion balances and a simple explicit solvation model, we demonstrate that the solvation of substituents substantially affects the electrostatic potential of aromatic rings. Although polarization effects are important, we show that a simple additive through-space model also provides a reasonable account of the experimental data. The results deliver insights into solvent structure and might contribute to the development of computationally inexpensive solvent models.
Original language | English |
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Pages (from-to) | 9976–9979 |
Journal | Journal of the American Chemical Society |
Volume | 135 |
Issue number | 27 |
Early online date | 24 Jun 2013 |
DOIs | |
Publication status | Published - 2013 |
Fingerprint
Dive into the research topics of 'Electrostatic Modulation of Aromatic Rings via Explicit Solvation of Substituents'. Together they form a unique fingerprint.Projects
- 1 Finished
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Quantifying the Interplay of Geometric and Solvent Effects on Non-Covalent Interactions
Cockroft, S. (Principal Investigator)
UK industry, commerce and public corporations
1/10/09 → 30/09/13
Project: Research
Research output
- 2 Article
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How much do van der Waals dispersion forces contribute to molecular recognition in solution?
Yang, L., Adam, C., Nichol, G. & Cockroft, S., 2013, In: Nature Chemistry. 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Seeing Through Solvent Effects using Molecular Balances
Mati, I. K., Adam, C. & Cockroft, S., 2013, In: Chemical Science. p. 3965-3972Research output: Contribution to journal › Article › peer-review
Open AccessFile
Activities
- 2 Invited talk
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Lecture at AstraZeneca Alderley Park
Cockroft, S. (Speaker)
16 Oct 2013Activity: Academic talk or presentation types › Invited talk
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Lecture at Eisai Pharmaceuticals
Cockroft, S. (Speaker)
19 Aug 2013Activity: Academic talk or presentation types › Invited talk