An additivity relation for carbon-13 chemical shifts in substituted allenes

Autor:	R. J. J. Ch. Lousberg, M. J. A. de Bie, Richard H.A.M. Janssen
Rok vydání:	2010
Předmět:	Chemical shift Allene Carbon-13 chemistry.chemical_element General Chemistry Electronegativity chemistry.chemical_compound chemistry Computational chemistry Additive function Diamagnetism Organic chemistry Physics::Chemical Physics Linear correlation Carbon
Zdroj:	Recueil des Travaux Chimiques des Pays-Bas. 100:85-94
ISSN:	0165-0513
DOI:	10.1002/recl.19811000303
Popis:	An empirical method for the calculation of the carbon chemical shifts of allene carbons is developed. The method is successful in predicting the chemical shifts in a wide variety of substituted allenes. The effect of the electronegativity of substituents, with respect to the chemical shift contributions, is discussed. Experimental chemical shift increment values show a linear correlation with both the calculated diamagnetic shielding effects and the Pauling electronegativities for first row elements of the periodic system directly attached to the allene.
Databáze:	OpenAIRE
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