English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran

Bittmann, S., Dsouza, R., Siddiqui, K. M., Hayes, S. A., Rossos, A., Corthey, G., et al. (2019). Ultrafast ring-opening and solvent-dependent product relaxation of photochromic spironaphthopyran. Physical Chemistry Chemical Physics, 21(33), 18119-18127. doi:10.1039/c9cp02950h.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0004-A783-B Version Permalink: http://hdl.handle.net/21.11116/0000-0004-A784-A
Genre: Journal Article

Files

show Files
hide Files
:
c9cp02950h.pdf (Publisher version), 6MB
Name:
c9cp02950h.pdf
Description:
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© the Author(s)
:
c9cp02950h1.pdf (Supplementary material), 16MB
Name:
c9cp02950h1.pdf
Description:
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© the Author(s)

Locators

show
hide
Locator:
https://dx.doi.org/10.1039/c9cp02950h (Publisher version)
Description:
-

Creators

show
hide
 Creators:
Bittmann, S.1, 2, Author              
Dsouza, R.1, 3, Author              
Siddiqui, K. M.1, Author              
Hayes, S. A.1, Author              
Rossos, A.1, Author              
Corthey, G.1, 4, Author              
Kochman, M.1, 5, Author              
Prokhorenko, V.1, Author              
Murphy, R. S.6, Author
Schwoerer, H.1, Author              
Miller, R. J. D.1, 7, Author              
Affiliations:
1Miller Group, Atomically Resolved Dynamics Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_1938288              
2Center for Free Electron Laser Science, ou_persistent22              
3Department of Physics, University of Hamburg, ou_persistent22              
4Instituto de Nanosistemas, Universidad Nacional de San Martin, ou_persistent22              
5Department of Physics, Chemistry and Biology (IFM), Linköping University, ou_persistent22              
6Department of Chemistry and Biochemistry, Research and Innovation Centre, University of Regina, ou_persistent22              
7Departments of Chemistry and Physics, University of Toronto, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The ultrafast dynamics of unsubstituted spironaphthopyran (SNP) were investigated using femtosecond transient UV and visible absorption spectroscopy in three different solvents and by semi-classical nuclear dynamics simulations. The primary ring-opening of the pyran unit was found to occur in 300 fs yielding a non-planar intermediate in the first singlet excited state (S1). Subsequent planarisation and relaxation to the product ground state proceed through barrier crossing on the S1 potential energy surface (PES) and take place within 1.1 ps after excitation. Simulations show that more than 90% of the trajectories involving C–O bond elongation lead to the planar, open-ring product, while relaxation back to the S0 of the closed-ring form is accompanied by C–N elongation. All ensuing spectral dynamics are ascribed to vibrational relaxation and thermalisation of the product with a time constant of 13 ps. The latter shows dependency on characteristics of the solvent with solvent relaxation kinetics playing a role.

Details

show
hide
Language(s): eng - English
 Dates: 2019-05-242019-08-022019-08-082019-09-07
 Publication Status: Published in print
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/c9cp02950h
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : This work was funded by the Max Planck Society. We thank Dr Hong Guang-Duan and Dr Ajay Jha for scientific advice and Dr Arunangshu Debnath and Dr Zheng Li for helpful discussions. This work made use of the GWDG High Performance Computing Facility at Göttingen (https://www.gwdg.de/application-services/high-performance-computing). Open Access funding provided by the Max Planck Society.
Grant ID : -
Funding program : -
Funding organization : -

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: 21 (33) Sequence Number: - Start / End Page: 18119 - 18127 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1