Theoretical study of isotropic hyperfine coupling constants in small radicals by MINDO/3 method-Reference-Cited by-同舟云学术

Theoretical study of isotropic hyperfine coupling constants in small radicals by MINDO/3 method

Published:1979-12-01 Issue:23 Volume:57 Page:3126-3134
ISSN:0008-4042
Container-title:Canadian Journal of Chemistry
language:en
Short-container-title:Can. J. Chem.

Author:

Pandey Prabhat K. K.,Chandra P.

Abstract

Isotropic hyperfine coupling constants for 1H, 13C, 14N, 17O, and 19F nuclei in a large number of small radicals as obtained by the SCF-MO-LCAO-UHF-MINDO/3 scheme are presented. It is seen that whereas calculated 1H, 13C, and 14N hyperfine couplings agree fairly well with experiment, the agreement is not so satisfactory for 17O and 19F couplings.

Publisher

Canadian Science Publishing

Subject

Organic Chemistry,General Chemistry,Catalysis

Link

http://www.nrcresearchpress.com/doi/pdf/10.1139/v79-510

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