Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 57, Issue 40, Pages 13344-13348Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201805671
Keywords
chirality; molecular dynamics simulations; solid-state spectroscopy; spectroscopic methods; vibrational circular dichroism
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Funding
- Ministry of Science, Research and the Arts Baden-Wurttemberg
- Deutsche Forschungsgemeinschaft (DFG)
- collaborative research center SFB/TRR 102 from the DFG
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We demonstrate that molecular vibrations with originally low or zero intensity in a vibrational circular dichroism (VCD) spectrum attain chirality in molecular crystals by coordinated motion of the atoms. Abinitio molecular dynamics simulations of anharmonic solid-state VCD spectra of l-alanine crystals reveal how coherent vibrational modes exploit the space group's chirality, leading to non-local, enhanced VCD features, most significantly in the carbonyl region of the spectrum. The VCD-enhanced signal is ascribed to a helical arrangement of the oscillators in the crystal layers. No structural irregularities need to be considered to explain the amplification, but a crucial point lies in the polarization of charge, which requires an accurate description of the electronic structure. Delivering a quantitative atomic conception of supramolecular chirality induction, our abinitio scheme is applicable well beyond molecular crystals, for example, to address VCD in proteins and related compounds.
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