Two Teams Are Better Than One: Where Theory and Experiment Successfully Interact.

Abstract

This invited Team Profile was created by Prof. Judy I. Wu, Department of Chemistry, University of Houston (USA) and Prof. Michael M. Haley, Department of Chemistry & Biochemistry and the Materials Science Institute, University of Oregon, Eugene (USA). The X-ray structure of tetra-t-butyl-s-indacene was reported in 1986 to possess a symmetric, delocalized D2h geometry, which went against conventional wisdom that this antiaromatic should exhibit a bond-localized C2h structure. Computational studies over the ensuing 35+ years yielded conflicting outcomes as to the preferred geometry. A computational reexamination of this structure by our team found experimental proton chemical shifts matched best with a computed C2h symmetry, confirming a bond-localized geometry. "Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry", L. J. Karas, S. Jalife, R. V. Viesser, J. V. Soares, M. M. Haley, J. I. Wu, Angew. Chem. Int. Ed. 2023, 62, e202307379.