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Some INDO calculations of 1J(PC) and 1J(PF) values

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


Some INDO calculations of 1J(PN) values
โœ S. Duangthai; G. A. Webb ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 280 KB

## 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 pentaโ€valent phosphorus arises from the influence of the phosphorus loneโ€pair electrons. The observed coupling trends are re

Calculations of some 1J(SiC) and 1J(SiF)
โœ S. Duangthai; G. A. Webb ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 345 KB

## Abstract Some calculations of ^1^__J__(SiC) and ^1^__J__(SiF) are performed by selfโ€consistent 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^

NMR studies of phosphonate carbanions: I
โœ G. A. Webb; M.-P. Simonnin; J. Seyden-Penne; T. Bottin-Strzalko ๐Ÿ“‚ Article ๐Ÿ“… 1985 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 324 KB

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

Some self-consistent perturbation calcul
โœ Tun Khin; G. A. Webb ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 300 KB

## Abstract Selfโ€consistent perturbation calculations of 70 ^1^__J__(CC) values are reported within the INDO framework. A leastโ€squares agreement between the calculated and observed couplings, for a variety of bond multiplicities, provides values of 13.503 au^โˆ’6^ and 5.072 au^โˆ’6^ for (__S__~C~^2^(O

Some INDO perturbation calculations of n
โœ Tun Khin; G. A. Webb ๐Ÿ“‚ Article ๐Ÿ“… 1977 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 351 KB

## Abstract Standard INDO parameters are used in โ€˜sumโ€overโ€statesโ€™ 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€ˆ__r__^โˆ’3^ใ€‰~N~ใ€ˆ__r__^โˆ’3

INDO-FPT calculations of the dihedral an
โœ K. G. R. Pachler; R. Pachter ๐Ÿ“‚ Article ๐Ÿ“… 1979 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 173 KB

## Abstract INDOโ€FPT 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.