Chiral Crystal Packing Induces Enhancement of Vibrational Circular Dichroism

Angewandte Chemie
Sascha JähnigenD Sebastiani

Abstract

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. Ab initio 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 ab initio scheme is applicable well beyond molecular crystals, for example, to address VCD in proteins and related compounds.

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Citations

Apr 11, 2019·Physical Chemistry Chemical Physics : PCCP·Yumi OzawaIzuru Kawamura
Mar 10, 2020·Physical Chemistry Chemical Physics : PCCP·Jan BlasiusBarbara Kirchner
Jun 4, 2019·Analytical Biochemistry·Izuru Kawamura, Hisako Sato
May 7, 2020·Biochimica Et Biophysica Acta. Proteins and Proteomics·Hisako Sato, Izuru Kawamura
Jun 3, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Morgan HesserReinhard Schweitzer-Stenner
Jul 27, 2021·The Journal of Physical Chemistry Letters·Sascha JähnigenRodolphe Vuilleumier
Aug 10, 2021·Physical Chemistry Chemical Physics : PCCP·Sascha JähnigenRodolphe Vuilleumier
Sep 8, 2020·Chemical Reviews·Gianluigi AlbanoLorenzo Di Bari
Feb 26, 2019·Journal of Chemical Theory and Computation·Dominik SidlerSereina Riniker
Jan 18, 2022·The Journal of Physical Chemistry. B·Barbara KirchnerOldamur Hollóczki

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