Additivity constants for phosphorus were estimated for the prediction of vicinal 1H-1H coupling constants by means of an additivity rule in a series of pyranose analogs having phosphorus as the ring heteroatom. The experimental J values were well reproduced by employing the proposed additivity constants with a small overall root-mean-square difference of 0.32 Hz. The prediction of coupling constants was employed for the investigation of conformational equilibria of pyranose analogs having a phosphinyl group in the ring or on the ring-carbon.
- Additivity rule for substituents
- Pyranose analogs having a C-P bond
- Vicinal coupling constants
ASJC Scopus subject areas
- Analytical Chemistry
- Organic Chemistry