MBOHO calculations of carbon‐nitrogen nuclear spin‐spin coupling constants

Zhen‐Min ‐M Hu, Chang‐Guo ‐G Zhan

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

The novel generalized correlation of the nuclear spin‐spin coupling constants with the atomic hybrids and net charges was employed to give two new relationships for calculating the carbon‐nitrogen coupling constants by use of the maximum bond order hybrid orbital (MBOHO) procedure together with the simple CNDO/2 calculation. The calculated coupling constants of carbon‐nitrogen single and triple bonds are all in good agreement with the experimental data, which shows that the new relationships obtained are satisfactory for calculation of carbonnitrogen coupling constants.

Original languageEnglish
Pages (from-to)249-251
Number of pages3
JournalMagnetic Resonance in Chemistry
Volume33
Issue number4
DOIs
StatePublished - Apr 1995

Keywords

  • NMR
  • carbon‐nitrogen coupling
  • maximum bond order hybrid orbital
  • net atomic charge
  • nuclear spin coupling constants

ASJC Scopus subject areas

  • Chemistry (all)
  • Materials Science (all)

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