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.
|Autori:||F. Lipparini; F. Egidi; Cappelli C; V. Barone|
|Titolo:||The Optical Rotation of Methyloxirane in Aqueous Solution: a Never Ending Story?|
|Anno del prodotto:||2013|
|Digital Object Identifier (DOI):||10.1021/ct400061z|
|Appare nelle tipologie:||1.1 Articolo in rivista|