Abstract
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 language | English |
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Pages (from-to) | 61-65 |
Number of pages | 5 |
Journal | Theoretica Chimica Acta |
Volume | 92 |
Issue number | 1 |
DOIs | |
State | Published - Jul 1995 |
Keywords
- Maximum bond order hybrid orbital
- NMR
- Net atomic charge
- Nuclear spin coupling constant
- Phosphorus-carbon coupling
ASJC Scopus subject areas
- Chiropractic