title: On the absolute configuration of chiral 1,4-dihydropyridazines synthesized by organocatalysed reactions.
abstract: A computational investigation of the specific optical rotation and of the electronic circular dichroism spectra of two chiral 1,4-dihydropyridazines was performed and compared with existing experimental data to verify a previous assignment of their absolute configuration based on a well-accepted mechanism of catalysis of the organocatalyst used in their synthesis. Both the optical rotation and circular dichroism calculations indicate that the absolute configuration is opposite to the one assigned on the basis of the mechanism originally assumed. An alternative reaction mechanism is therefore suggested.
authors.affiliation: State Key Laboratory of Crystal Materials, Shandong University , 250100 Jinan, Shandong, P. R. China.
authors.forename: Na
authors.initials: N
authors.lastname: Lin
authors.forename: Cristina
authors.initials: C
authors.lastname: Forzato
authors.forename: Federico
authors.initials: F
authors.lastname: Berti
authors.forename: Fulvia
authors.initials: F
authors.lastname: Felluga
authors.forename: Patrizia
authors.initials: P
authors.lastname: Nitti
authors.forename: Giuliana
authors.initials: G
authors.lastname: Pitacco
authors.forename: Sonia
authors.initials: S
authors.lastname: Coriani
mesh_terms: D002384:Catalysis; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D011724:Pyridazines / Q000138:chemical synthesis* / Q000737:chemistry; D011789:Quantum Theory; D013237:Stereoisomerism
chemical_list: D009930:Organic Chemicals; D011724:Pyridazines