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.
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]
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
CAMMI, Roberto
2002-01-01
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
