English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute–water interactions

Robalo, J. R., Mendes de Oliveira, D., Imhof, P., Ben-Amotz, D., & Vila Verde, A. (2020). Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute–water interactions. Physical Chemistry Chemical Physics, 22(40), 22997-23008. doi:10.1039/D0CP04205F.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0007-17EC-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0007-47E1-B
Genre: Journal Article

Files

show Files
hide Files
:
Article.pdf (Publisher version), 5MB
Name:
Article.pdf
Description:
-
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
-
Copyright Info:
-

Locators

show

Creators

show
hide
 Creators:
Robalo, João Ramiro1, Author              
Mendes de Oliveira, Denilson, Author
Imhof, Petra, Author
Ben-Amotz, Dor, Author
Vila Verde, Ana1, Author              
Affiliations:
1Ana Vila Verde, Theorie & Bio-Systeme, Max Planck Institute of Colloids and Interfaces, Max Planck Society, ou_2205638              

Content

show
hide
Free keywords: -
 Abstract: The ability to locally tune solute-water interactions and thus control the hydrophilic/hydrophobic character of a solute is key to control molecular self-assembly and to develop new drugs and biocatalysts; it has been a holy grail in synthetic chemistry and biology. To date, the connection between i) the hydrophobicity of a functional group; ii) the local structure and thermodynamics of its hydration shell; and iii) the relative influence of van der Waals (dispersion) and electrostatic interactions on hydration remains unclear. We investigate this connection using spectroscopic, classical simulation and ab initio methods by following the transition from hydrophile to hydrophobe induced by the step-wise fluorination of methyl groups. Along the transition, we find that water-solute hydrogen bonds are progressively transformed into dangling hydroxy groups. Each structure has a distinct thermodynamic{, spectroscopic and quantum-mechanical signature connected to the associated local solute hydrophobicity and correlating with the relative contribution of electrostatics and dispersion to the solute-water interactions.

Details

show
hide
Language(s): eng - English
 Dates: 2020-09-292020
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1039/D0CP04205F
BibTex Citekey: D0CP04205F
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 22 (40) Sequence Number: - Start / End Page: 22997 - 23008 Identifier: ISSN: 1463-9076