Work

Tetra‐tert‐butyl‐s‐indacene is a Bond‐Localized C2h Structure and a Challenge for Computational Chemistry

Year: 2023

Type: article

Abstract: Whether tetra‐tert‐butyl‐s‐indacene is a symmetric D2h structure or a bond‐alternating C2h 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 C2h symmetry, which is consistent with the expected strong antiaromaticity of TtB‐s‐indacene.

Source: Angewandte Chemie

DOI: 10.1002/ange.202307379

Authors: Lucas J. Karas, Said Jalife, Renan V. Viesser, João V. Soares, Michael M. Haley, Judy I. Wu

Institutions: University of Houston, University of Oregon

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funders: National Science Foundation, Alfred P. Sloan Foundation, National Institute of General Medical Sciences

Awards: Real-World Applications of the Antiaromaticity Concept: Assemblies, Synthetic Strategies, and Functional Properties, CAREER: Computational Studies of Aromaticity-Modulated Interactions in Supramolecular Chemistry, Tuning Antiaromaticity and Diradical Properties in Diarenoindacenes, Diindenoacenes, and Related Quinoidal Scaffolds, G7451752241, Unlocking Biologically-Relevant Opportunities Through Applications of Excited-State Aromaticity and Antiaromaticity