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Some INDO calculations of the dependence of one‐bond phosphorus‐phosphorus coupling upon molecular geometry
Author(s) -
Duangthai S.,
Webb G. A.
Publication year - 1983
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/omr.1270210312
Subject(s) - parameterized complexity , phosphorus , chemistry , geometry , coupling (piping) , diphosphines , computational chemistry , contact geometry , crystallography , materials science , mathematics , catalysis , organic chemistry , metallurgy , combinatorics
Abstract Some INDO parameterized SCPT calculations of 1 J (PP) and 1 J (PP) are reported as a function of geometry. At structures corresponding to the gas‐phase equilibrium configuration of diphosphine, all of the substituted diphosphines considered are predicted to have negative values of 1 J (PP). Both contact and non‐contact contributions to 1 J (PP) are significant, whereas the angular variation of 1 J (PP) is mainly due to the contact term. The non‐contact interactions are dominant in determining the value of 1 J (PP).