title: The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
abstract: The long-standing problem of the calculation of the optical rotation (OR) of (R)-methyloxirane in aqueous solution at different wavelengths is solved by means of a novel gauge-invariant computational protocol able to take into account at the same time for intramolecular averaging specific and bulk solvent effects, leading for the first time to a quantitative agreement (both sign and absolute value) between computed and experimental OR values at several frequencies.
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Filippo
authors.initials: F
authors.lastname: Lipparini
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Franco
authors.initials: F
authors.lastname: Egidi
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.|Dipartimento di Chimica e Chimica Industriale, Università di Pisa, via Risorgimento, 35 I-56126 Pisa, Italy.
authors.forename: Chiara
authors.initials: C
authors.lastname: Cappelli
authors.affiliation: Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy.
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone