Structural assignment of Diels-Alder adducts: an experimental and theoretical approach |
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| Authors: | Gomes Constantino Mauricio da Silva Filho Luiz Carlos Neto Alvaro Cunha Gomes Heleno Vladimir Constantino da Silva Gil Valdo José Callegari Lopes João Luis |
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| Institution: | Departamento de Química da Faculdade de Filosofia, Ciências e Letras de Ribeir?o Preto, Universidade de S?o Paulo, Avenida Bandeirantes, 3900, 14040-901 Ribeir?o Preto, SP, Brazil. mgconsta@usp.br |
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| 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. |
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