ISSN:
1573-9171
Keywords:
Karplus equation
;
molecular mechanics
;
stereospecificity of the3J HH spin-spin coupling constant relative to the carbonyl group
;
γ-piperidones
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract We present a novel approach for empirical parametrization of the Karplus equation, based on differentiation not only according to the class of compound but also according to the type of spin-spin coupling constant. In the case of γ-piperidones, this approach allows us to satisfactorily predict all the vicinal proton-proton spin-spin coupling constants, in contrast to previously proposed modified Karplus equations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00864183
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