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Some INDO calculations of 1 J (PN) values
Author(s) -
Duangthai S.,
Webb G. A.
Publication year - 1982
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270200109
Subject(s) - lone pair , atomic orbital , electron , character (mathematics) , atomic physics , physics , sign (mathematics) , perturbation theory (quantum mechanics) , chemistry , perturbation (astronomy) , quantum mechanics , molecule , mathematics , geometry , mathematical analysis
Self consistent perturbation theory calculations of 1 J (PN) are performed using INDO parameters. The change in sign of the coupling upon passing from tri‐ to penta‐valent phosphorus arises from the influence of the phosphorus lone‐pair electrons. The observed coupling trends are reproduced by the variation in the contact contribution which, in turn, depends largely upon the s character of the lone‐pair electrons on the coupled nuclei. There appears to be no significant role played by the phosphorus d orbitals in the couplings considered.