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

Estimates of magnetic resonance parameters in semi-empirical quantum chemistry

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

The possibility to reliably estimate the magnetic resonance parameters (MRP) can significantly increase the information content of experimentally recorded spectra. Here we consider in detail semi-empirical estimates of the ESR spectra parameters: isotropic hyperfine coupling constants, anisotropic hyperfine coupling tensors and g-tensors. The results show that the semi-empirical procedures give estimates of MRP comparable in quality with those of complicated ab initio and DFT schemes. It was underlined that a special attention should be given to geometric parameters of free radicals. The automatic procedure to determine molecular geometries of free radicals on the ground of their spectral characteristics was discussed.

10.1163/156856704322798098
/content/journals/10.1163/156856704322798098
dcterms_title,pub_keyword,dcterms_description,pub_author
6
3
Loading
Loading

Full text loading...

/content/journals/10.1163/156856704322798098
Loading

Data & Media loading...

http://brill.metastore.ingenta.com/content/journals/10.1163/156856704322798098
Loading

Article metrics loading...

/content/journals/10.1163/156856704322798098
2004-01-01
2016-12-03

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