UniSa - IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
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.
| Titolo: | The importance of molecular vibration: the sign change of the optical rotationof methyloxirane |
| Autori: | |
| Data di pubblicazione: | 2005 |
| Rivista: | |
| 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 |
File in questo prodotto:
Copyright © 2020