CALCULATION OF CHEMICAL SHIFTS. III. TRIVALENT PHOSPHOROUS,

Abstract

Expressions are developed for the isotropic, paramagnetic contribution sigma (2) sub A to the magnetic shielding of Group V nuclei in AX3 molecules, and for the anisotropy of the paramagnetic shielding tensor. The localized molecular orbital treatment employs hybridization and ionicity as bond parameters. A comparison of the (31)P shifts observed in PH3, P(CH3)3, and the phosphorus trihalides with values calculated for sigma (2) shows that differences in the latter account for the major features of the observed shifts. Also, the calculations indicate that the variations in sigma (2) do not depend solely upon changes in any one bond parameter. (Author)

Document Details

Document Type
Technical Report
Publication Date
Apr 05, 1965
Accession Number
AD0616599

Entities

People

  • Herbert S. Gutowsky
  • John Larmann

Organizations

  • University of Illinois Urbana–Champaign

Tags

DTIC Thesaurus Topics

  • Anisotropy
  • Chemical Shifts
  • Hybridization
  • Molecules
  • Nuclei
  • Phosphorus
  • Physical Properties
  • Shielding

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Organic Chemistry
  • Regression Analysis.

Technology Areas

  • Space