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.
The Optical Rotation of Methyloxirane in Aqueous Solution: A Never Ending Story?
F. Egidi;CAPPELLI, Chiara;BARONE, Vincenzo
2013
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
