Vibrational 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|
|Data di pubblicazione:||2002|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1021/jp021273e|
|Appare nelle tipologie:||1.1 Articolo in rivista|