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EnglishWe demonstrate that the experimentally observed sign change of the optical rotation of (S)-methyloxirane when going from 589 nm to 355 nm is due to zero-point vibrational corrections. The previous agreement between DFT/B3LYP calculations at a wavelength of 355 nm is shown to be fortuitous due to a too low excitation energy predicted by DFT/B3LYP. Excellent agreement between theory and experiment is obtained when CC3 equilibrium optical rotations are combined with the zeropoint vibrational contributions calculated in this communication.
http://hdl.handle.net/11386/1058337| Titolo: | The importance of molecular vibration: the sign change of the optical rotationof methyloxirane |
| Autori interni: | ZANASI, Riccardo |
| Data di pubblicazione: | 2005 |
| Rivista: | ANGEWANDTE CHEMIE. INTERNATIONAL EDITION |
| Abstract: | We demonstrate that the experimentally observed sign change of the optical rotation of (S)-methyloxirane when going from 589 nm to 355 nm is due to zero-point vibrational corrections. The previous agreement between DFT/B3LYP calculations at a wavelength of 355 nm is shown to be fortuitous due to a too low excitation energy predicted by DFT/B3LYP. Excellent agreement between theory and experiment is obtained when CC3 equilibrium optical rotations are combined with the zeropoint vibrational contributions calculated in this communication. |
| Handle: | http://hdl.handle.net/11386/1058337 |
| Appare nelle tipologie: | 1.1.2 Articolo su rivista con ISSN |
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