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A theoretical study of solvent effects on the 13C chemical shifts of some polar molecules (1980)

Jallali-Heravi, M. ; Webb, G. A.

Chichester : Wiley-Blackwell

Organic Magnetic Resonance 13 (1980), S. 116-118

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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: Calculations of the dependence of 13C chemical shifts on the dielectric constant, ∊, of the medium are reported using the INDO/S parameterized version of Pople's method together with the solvaton model. Satisfactory agreement with the available experimental data is obtained. The rather sensitive dependence of chemical shift upon ∊ suggests that polar solute - solvent interactions in aprotic media should be taken into account when considering 13C chemical shifts.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/mrc.1270130211

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