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The Importance of Molecular Vibrations: The Sign Change of the Optical Rotation of Methyloxirane
Author(s) -
Ruud Kenneth,
Zanasi Riccardo
Publication year - 2005
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200500642
Subject(s) - sign (mathematics) , rotation (mathematics) , optical rotation , physics , point (geometry) , wavelength , zero (linguistics) , vibration , cluster (spacecraft) , optics , quantum mechanics , mathematics , mathematical analysis , geometry , computer science , linguistics , philosophy , programming language
Sign language : The experimentally observed sign change of the optical rotation of ( S )‐methyloxirane when varying the wavelength of incident light from 589 to 355 nm is a result of zero‐point vibrational corrections. Agreement between theory and experiment is obtained when coupled‐cluster (CC3) equilibrium optical rotations are combined with the reported zero‐point vibrational (ZPV) contributions (see picture).