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On the models for deuterium long-range isotope effects in13C NMR spectroscopy

Topić, Vikić D and Khetrapal, CL and Christie, GR and Meić, Z and Sandor, P (1991) On the models for deuterium long-range isotope effects in13C NMR spectroscopy. In: Journal of Mathematical Chemistry, 8 (1-3). 185 -192.

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Abstract

The long-range deuterium isotope effects on13C nuclear shielding are physically not yet completely understood. Two existing models for explaining these effects, vibrational and substituent, are compared here. The vibrational model is based on the Born-Oppenheimer approximation, but it can explain only one-bond deuterium effects. To the contrary, the substituent model may explain many long-range isotope effects, but it is controversial due to the assumption of some distinct electronic properties of isotopes. We explain how long-range deuterium isotope effects may be rationalized by the subtle electronic changes induced by isotope substitution, which does not violate the Born-Oppenheimer approximation.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Springer.
Department/Centre: Others
Date Deposited: 26 Nov 2010 05:18
Last Modified: 26 Nov 2010 05:18
URI: http://eprints.iisc.ernet.in/id/eprint/34020

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