How Crystal Symmetry Dictates Non-Local Vibrational Circular Dichroism in the Solid State.

ABSTRACT: Solid-State Vibrational Circular Dichroism (VCD) can be used to determine the absolute structure of chiral crystals, but its interpretation remains a challenge in modern spectroscopy. In this work, we investigate the effect of a twofold screw axis on the solid-state VCD spectrum in a combined experimental and theoretical analysis of P2₁ crystals of (S)-(+)-1-indanol. Even though the space group is achiral, a single proper symmetry operation has an important impact on the VCD spectrum, which reflects the supramolecular chirality of the crystal. Distinguishing between contributions originating from molecular chirality and from chiral crystal packing, we find that while IR absorption hardly depends on the symmetry of the space group, the situation is different for VCD, where comple

SUBMITTER: Jahnigen S 

PROVIDER: S-EPMC10107176 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature