MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants

Jian Wan, Chang Guo Zhan

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


The novel generalized correlation of the nuclear spin-spin coupling constants with the atomic hybrids and net charges is employed to give a new relationship for calculating the directly bonded phosphorus-carbon coupling constants by use of the maximum bond order hybrid orbital procedure together with the extended Hückel molecular orbital calculation. The calculated coupling constants of phosphorus-carbon are all in good agreement with the experimental data, which shows that the new relationship obtained in the present paper is quite satisfactory for calculation of the phosphorus-carbon coupling constants.

Original languageEnglish
Pages (from-to)61-65
Number of pages5
JournalTheoretica Chimica Acta
Issue number1
StatePublished - Jul 1995


  • Maximum bond order hybrid orbital
  • NMR
  • Net atomic charge
  • Nuclear spin coupling constant
  • Phosphorus-carbon coupling

ASJC Scopus subject areas

  • Chiropractic


Dive into the research topics of 'MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants'. Together they form a unique fingerprint.

Cite this