The conformation in solution of two atropisomeric meso-tetrabinaphthyl porphyrins, used as catalytic precursors in asymmetric synthesis, was studied by means of experimental (H-1-NMR ROESY, UV-Vis, and circular dichroism) and computational (semiempirical structure optimization, DeVoe's coupled oscillators calculations) methods. UV-Vis and CID spectra are calculated for several molecular models, with a systematic sampling of the conformational space, and compared to the experimental ones, leading to a structural hypothesis which is confirmed by NMR and PM3.
Conformational investigation of two isomeric chiral porphyrins: a convergent approach with different techniques
DI BARI, LORENZO;PESCITELLI, GENNARO;SALVADORI, PIERO
2001-01-01
Abstract
The conformation in solution of two atropisomeric meso-tetrabinaphthyl porphyrins, used as catalytic precursors in asymmetric synthesis, was studied by means of experimental (H-1-NMR ROESY, UV-Vis, and circular dichroism) and computational (semiempirical structure optimization, DeVoe's coupled oscillators calculations) methods. UV-Vis and CID spectra are calculated for several molecular models, with a systematic sampling of the conformational space, and compared to the experimental ones, leading to a structural hypothesis which is confirmed by NMR and PM3.File in questo prodotto:
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