Configurational assignments of diastereomeric γ-lactones using vicinal H-H NMR coupling constants and molecular modelling

The conformational features of four diastereomers of the γ-lactone 2-ethyl-4-methyl-5-oxotetrahydrofuran-3-carboxylic acid were investigated by calculations which included molecular mechanics (MM3), semiempirical (AM1) and ab initio molecular orbital theory (HF/6-31G), the latter including solvent e...

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Detalles Bibliográficos
Autores principales:	Stortz, C.A., Maier, M.S.
Formato:	JOUR
Materias:	Carboxylic acids Conformations Interfacial energy Molecular dynamics Nuclear magnetic resonance spectroscopy Diastereomeric lactones Molecular orbital Esters
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_03009580_v_n9_p1832_Stortz
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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