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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/40120
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