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.
|Autori:||DI BARI L; PESCITELLI G.; REGINATO G.; SALVADORI P.|
|Titolo:||Conformational investigation of two isomeric chiral porphyrins: a convergent approach with different techniques|
|Anno del prodotto:||2001|
|Digital Object Identifier (DOI):||10.1002/chir.1176|
|Appare nelle tipologie:||1.1 Articolo in rivista|