Ethyl 3,5‐dimethyl‐4‐phenyl‐1H‐pyrrole‐2‐carboxylate |
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Authors: | Jos Antnio Paixo Manuela Ramos Silva Ana Matos Beja Abílio J F N Sobral Susana H Lopes A M d'A Rocha Gonsalves |
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Institution: | José António Paixão,Manuela Ramos Silva,Ana Matos Beja,Abílio J. F. N. Sobral,Susana H. Lopes,A. M. d'A. Rocha Gonsalves |
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Abstract: | In the title compound, C15H17NO2, the ethoxycarbonyl group is anti with respect to the pyrrole N atom. The angle between the planes of the phenyl and pyrrole rings is 48.26 (9)°. The molecules are joined into dimeric units by a strong hydrogen bonds between pyrrole N—H groups and carbonyl O atoms. The geometry of the isolated molecule was studied by ab initio quantum mechanical calculations, employing both molecular orbital Hartree–Fock (MO–HF) and density functional theory (DFT) methods. The minimum energy was achieved for a conformation where the angle between the planes of the phenyl and pyrrole rings is larger, and that between the ethoxycarbonyl and pyrrole planes is smaller than in the solid‐state molecule. |
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