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Calculation of carbon-13 n.m.r. shielding constants of carbocations (1976)

Bernstein, Thomas ; Geschke, Dieter

Chichester : Wiley-Blackwell

Organic Magnetic Resonance 8 (1976), S. 487-488

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ISSN: 0030-4921

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Carbon-13 n.m.r. shielding constants of isobutene molecules and t-butyl carbenium ions are calculated using the NDDO quantum chemical approximations. The theoretical resonance shifts between corresponding nuclei of the two structures are compared with experimental values published by Olah et al. The results are discussed with respect to excitation energies which are obtained including Fischer-Kollmar-parametrization.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/mrc.1270080911

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