• norsk
    • English
  • English 
    • norsk
    • English
  • Login
View Item 
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
  •   Home
  • Øvrige samlinger
  • Publikasjoner fra CRIStin - NTNU
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

Giovannini, Tommaso; Ambrosetti, Matteo; Cappelli, Chiara
Journal article, Peer reviewed
Accepted version
Thumbnail
View/Open
Giovannini (12.12Mb)
URI
http://hdl.handle.net/11250/2642829
Date
2019
Metadata
Show full item record
Collections
  • Institutt for kjemi [1064]
  • Publikasjoner fra CRIStin - NTNU [26718]
Original version
The Journal of Physical Chemistry Letters. 2019, 10 5823-5829.   10.1021/acs.jpclett.9b02318
Abstract
We demonstrate the pivotal role of quantum mechanics density confinement effects on solvatochromic shifts. In particular, by resorting to a quantum mechanics/molecular mechanics (QM/MM) approach capable of accounting for confinement effects we successfully reproduce vacuo-to-water solvatochromic shifts for dark n → π* and bright π → π* transitions of acrolein and dark n → π* transitions of pyridine and pyrimidine without the need of including explicit water molecules in the QM portion. Remarkably, our approach is also able to dissect the effects of the single forces acting on the solute–solvent couple and allows for a rationalization of the experimental findings in terms of physicochemical quantities.
Publisher
American Chemical Society
Journal
The Journal of Physical Chemistry Letters

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit
 

 

Browse

ArchiveCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsDocument TypesJournalsThis CollectionBy Issue DateAuthorsTitlesSubjectsDocument TypesJournals

My Account

Login

Statistics

View Usage Statistics

Contact Us | Send Feedback

Privacy policy
DSpace software copyright © 2002-2019  DuraSpace

Service from  Unit