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 interni: | |
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 |
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