Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2006-03-01

Analysis of a cycloheptenone derivative: an experimental and theoretical approach.

Kleber Thiago de Oliveira, Valdemar Lacerda Júnior, Mauricio Gomes Constantino, Paulo Marcos Donate, Gil Valdo José da Silva, Timothy John Brocksom, Daniel Frederico

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 63(3) , 709-13, (2006)

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Abstract

A detailed analysis with total assignment of (1)H and (13)C NMR spectral data for a cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids, is related. These assignments are based on 1D (1)H and (13)C NMR and on 2D NMR techniques including gCOSY, gHSQC, gHMBC, J-resolved and NOEDIF experiments. The unequivocal assignments were supported by theoretical chemical shifts and scalar coupling constant calculations at GIAO B3LYP/cc-pVDZ level from optimized structures at the same level of theory.