Vibrational Circular Dichroism of 1,1‘-Binaphthyl Derivatives: Experimental and Theoretical Study

@article{Setnika2001VibrationalCD,
  title={Vibrational Circular Dichroism of 1,1‘-Binaphthyl Derivatives: Experimental and Theoretical Study},
  author={Vladim{\'i}r Setni{\vc}ka and Marie Urbanov{\'a} and Petr Bouř and and Vladim{\'i}r Kr{\'a}l and Karel Volka},
  journal={Journal of Physical Chemistry A},
  year={2001},
  volume={105},
  pages={8931-8938}
}
Absorption and vibrational circular dichroism (VCD) spectra of six 1,1‘-binaphthyl derivatives were measured and analyzed on the basis of ab initio modeling. The spectra of both enantiomers were recorded with a high signal-to-noise ratio. The BPW91/6-31G** density functional theory level and the gauge invariant atomic orbitals were used for the simulations of VCD intensities. The binaphthyl moiety behaves as a chiral chromophore with a strong VCD signal because the 1,1‘-substitution hinders its… Expand
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