ISSN:
0749-1581
Keywords:
13C NMR
;
one- and two- bond C,C coupling constants
;
experimental and calculated values
;
acetylenes and allenes
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
One- and two-bond C,C coupling constants and the signs of ten of the two-bond coupling constants were determined from the INADEQUATE and SLAP spectra of four acetylenes and one allene. The geminal C,C coupling constants involving sp-hybridized carbons are found to be positive and to correlate linearly with the corresponding s character products. In contrast, INDO-SCPT calculations yield negative values for these coupling constants, and no correlation with the s character products. A separation of those parts of the coupling information transmitted by the σ and π electron framework, based on INDO-FPT-PRMO calculations, reveals some possible reasons for the poor performance of the INDO-SCPT method for systems with π-electrons.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260250514
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