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Vibrational circular dichroism (VCD) and infrared (IR) spectra of (−)-3-butyn-2-ol in CCl 4 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.
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Cappelli et al. (2002) studied this question.
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