## Abstract Self consistent perturbation theory calculations of ^1^__J__(PN) are performed using INDO parameters. The change in sign of the coupling upon passing from triโ to pentaโvalent phosphorus arises from the influence of the phosphorus loneโpair electrons. The observed coupling trends are re
Some INDO calculations of 1J(PC) and 1J(PF) values
โ Scribed by S. Duangthai; G. A. Webb
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 452 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0749-1581
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๐ SIMILAR VOLUMES
## Abstract Some calculations of ^1^__J__(SiC) and ^1^__J__(SiF) are performed by selfโconsistent perturbation theory employing standard INDO parameters. ^1^__J__(SiC) is dominated by the contact interaction, whereas the opposite sign for ^1^__J__(SiF) is due to a large orbital interaction. The ^1^
C and "P NMR data are reported for a series of phosphonate carbanions. In comparison with related uncharged molecules, the values of 'J(PC) are rather large. This is discussed with the help of some INDOSCPT spin-spin coupling calculations, which reveal that while the positive contact term makes the
## Abstract Selfโconsistent perturbation calculations of 70 ^1^__J__(CC) values are reported within the INDO framework. A leastโsquares agreement between the calculated and observed couplings, for a variety of bond multiplicities, provides values of 13.503 au^โ6^ and 5.072 au^โ6^ for (__S__~C~^2^(O
## Abstract Standard INDO parameters are used in โsumโoverโstatesโ perturbation calculations of ^n^__J__(NC) in a variety of molecular environments. Good agreement with the experimental data is, in general, obtained when the integral products __S__~N~^2^(o)__S__~C~^2^(o) and ใ__r__^โ3^ใ~N~ใ__r__^โ3
## Abstract INDOโFPT calculations of ^1^__J__(CH) in the hypothetical ethyl cation are presented in support of a recently derived empirical relationship which describes the effect of a cationic carbon on ^1^__J__(CH) in an adjacent CH~n~ group.