Abstract
AbstractThis 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.
Published Version
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