title: Structural assignment of Diels-Alder adducts: an experimental and theoretical approach.
abstract: A detailed NMR analysis with total assignment of (1)H and (13)C NMR data for the endo and the exo adducts, obtained by Diels-Alder reaction between 2-cyclohexenone and cyclopentadiene, is described. The unequivocal assignment of the endo and exo structures was performed by (1)H and (13)C NMR. These assignments were supported by theoretical chemical shift calculations at GIAO/HF level using 6-311 + g(2d, p) from optimized structures at the B3LYP/6-31g(d) level.
authors.affiliation: Departamento de Química da Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto, Universidade de São Paulo, Avenida Bandeirantes, 3900, 14040-901 Ribeirão Preto, SP, Brazil. mgconsta@usp.br
authors.forename: Mauricio
authors.initials: M
authors.lastname: Gomes Constantino
authors.forename: Luiz Carlos
authors.initials: LC
authors.lastname: da Silva Filho
authors.forename: Alvaro Cunha
authors.initials: AC
authors.lastname: Neto
authors.forename: Vladimir Constantino
authors.initials: VC
authors.lastname: Gomes Heleno
authors.forename: Gil Valdo José
authors.initials: GV
authors.lastname: da Silva
authors.forename: João Luis
authors.initials: JL
authors.lastname: Callegari Lopes
mesh_terms: D003512:Cyclohexanones / Q000737:chemistry*; D003517:Cyclopentanes / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure
chemical_list: D003512:Cyclohexanones; D003517:Cyclopentanes; C028215:2-cyclohexen-1-one; C004709:1,3-cyclopentadiene