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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.
| Titolo: | 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 | |
| Autori: | ||
| Data di pubblicazione: | 2002 | |
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| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/jp021273e | |
| Handle: | http://hdl.handle.net/11384/59397 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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