Tetra-tert-butyl-s-indacene is a Bond-Localized C_2h Structure and a Challenge for Computational Chemistry.

ABSTRACT: Whether tetra-tert-butyl-s-indacene is a symmetric D_2h structure or a bond-alternating C_2h structure remains a standing puzzle. Close agreement between experimental and computed proton chemical shifts based on minima structures optimized at the M06-2X, ωB97X-D, and M11 levels confirm a bond-localized C_2h symmetry, which is consistent with the expected strong antiaromaticity of TtB-s-indacene.

SUBMITTER: Karas LJ 

PROVIDER: S-EPMC10528983 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature