Cookies Policy
X

This site uses cookies. By continuing to browse the site you are agreeing to our use of cookies.

I accept this policy

Find out more here

Molecular dynamics simulation of the geminate radical recombination in solution: effects of the large dipole moment of the radicals

No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
The full text of this article is not currently available.

Brill’s MyBook program is exclusively available on BrillOnline Books and Journals. Students and scholars affiliated with an institution that has purchased a Brill E-Book on the BrillOnline platform automatically have access to the MyBook option for the title(s) acquired by the Library. Brill MyBook is a print-on-demand paperback copy which is sold at a favorably uniform low price.

Access this article

+ Tax (if applicable)
Add to Favorites
You must be logged in to use this functionality

image of Research on Chemical Intermediates

Molecular dynamics simulation of a simple model system of the geminate radical pair in solution has been performed to elucidate the dynamic behavior of radicals. The diffusion process of radicals in the microscopic region was simulated and the effect of the dipole of the radicals was investigated in both the nonpolar and polar solvents. We found that the dipole-dipole interaction stabilized the radical pair with a small separation. The dipole pair can be the precursor of the experimentally observed sandwich radical dimer. The conformation of the dipole pair may not be favorable for the recombination of the radicals, which can be the reason of the high escape probability observed for the p-aminophenylthiyl radical.

Affiliations: 1: Department of Chemistry, Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka 560-8531, Japan

10.1163/156856701745113
/content/journals/10.1163/156856701745113
dcterms_title,pub_keyword,dcterms_description,pub_author
6
3
Loading
Loading

Full text loading...

/content/journals/10.1163/156856701745113
Loading

Data & Media loading...

http://brill.metastore.ingenta.com/content/journals/10.1163/156856701745113
Loading

Article metrics loading...

/content/journals/10.1163/156856701745113
2001-02-01
2016-12-09

Sign-in

Can't access your account?
  • Tools

  • Add to Favorites
  • Printable version
  • Email this page
  • Subscribe to ToC alert
  • Get permissions
  • Recommend to your library

    You must fill out fields marked with: *

    Librarian details
    Your details
    Why are you recommending this title?
    Select reason:
     
    Research on Chemical Intermediates — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation