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

Evaluation of NMR Chemical Shift by Fragment Molecular Orbital Method

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 Computing Letters

NMR chemical shifts are evaluated by the Fragment Molecular Orbital (FMO) method. Several practical approximations for the method are tested for water oligomer and poly-chloroprene. The FMO method reproduces the value by the ab-initio method without approximation and the experimental values. The adjacent approximation in fragment pair correction is found to be useful for qualitative prediction of NMR chemical shift in large bio-molecular systems, while monomer approximation fails in predicting the shielding constants of nuclei especially near the division for fragmentation. Preliminary application of the method with low level basis set to a bio-molecule indicates encouraging results for using the method as a theoretical tool in molecular biology.

Affiliations: 1: Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441-8580, Japan; JST-CREST; 2: Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi 441-8580, Japan

10.1163/157404007782913390
/content/journals/10.1163/157404007782913390
dcterms_title,pub_keyword,dcterms_description,pub_author
6
3
Loading
Loading

Full text loading...

/content/journals/10.1163/157404007782913390
Loading

Data & Media loading...

http://brill.metastore.ingenta.com/content/journals/10.1163/157404007782913390
Loading

Article metrics loading...

/content/journals/10.1163/157404007782913390
2007-11-01
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:
     
    Computing Letters — Recommend this title to your library
  • Export citations
  • Key

  • Full access
  • Open Access
  • Partial/No accessInformation