Some INDO calculations of the dependence of one‐bond phosphorus‐phosphorus coupling upon molecular geometry
- 1 March 1983
- journal article
- research article
- Published by Wiley in Magnetic Resonance in Chemistry
- Vol. 21 (3) , 199-202
- https://doi.org/10.1002/omr.1270210312
Abstract
Some INDO parameterized SCPT calculations of 1J(PP) and 1J(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 1J(PP). Both contact and non‐contact contributions to 1J(PP) are significant, whereas the angular variation of 1J(PP) is mainly due to the contact term. The non‐contact interactions are dominant in determining the value of 1J(PP).Keywords
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