The absolute configuration of simple aliphatic alcohols through a chemical/computational approach: triarylether derivatives of (+)-endo-2-norborneol as a case study |
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Authors: | Giuseppe Mazzeo Patrizia Scafato Stefano Superchi Carlo Rosini |
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Affiliation: | Dipartimento di Chimica, Università della Basilicata, Via Nazario Sauro 85, 85100 Potenza, Italy |
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Abstract: | The reliable determination of the absolute configuration of (+)-endo-2-norborneol 1, chosen as a representative case of simple aliphatic UV–vis transparent alcohols, was obtained by transforming this compound in its 1-naphthyl-diphenylmethyl ether 5 whose ECD spectrum displays several, low-lying, intense Cotton effects, which can be satisfactorily simulated in position, sign, and intensity by TDDFT/B3LYP/6-31G1 calculations. This result represents a possible, general, new approach to the absolute configuration of aliphatic alcohols. |
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