CINECA 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.
EnglishVibrational circular dichroism (VCD) and infrared (IR) spectra of (-)-3-butyn-2-ol in CCl4 solution have been calculated within the framework of the polarizable continuum model (PCM). Density functional theory and gauge-invariant atomic orbitals are exploited in the quantum-mechanical approach, and nonequilibrium and local field effects are taken into account in the solvation model. The influence of both dielectric environment effects and H-bonding intermolecular interactions are analyzed and compared to the experimentally observed variations of the spectra at different concentrations of alcohol.
Vibrational Circular Dichroism within the polarizable continuum model: a theoretical evidence of conformation effects and hydrogen bonding for (S)-(-)-3-butyn-2-ol in CCl4 solution / C., Cappelli; S., Corni; B., Mennucci; Cammi, Roberto. - In: JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY. - ISSN 1089-5639. - 106(2002), pp. 12331-12339. [10.1021/jp021273e]
| Tipologia ministeriale: | Articolo su rivista | |
| Appare nelle tipologie: | 1.1 Articolo su rivista |
File in questo prodotto:
http://hdl.handle.net/11381/1450672
Copyright © 2021