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  • Tetra‐ tert ‐butyl‐ s‐ indacene is a Bond‐Localized C 2h Structure and a Challenge for Computational Chemistry
Title: 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 symmetricD2hstructure or a bond‐alternatingC2hstructure 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‐localizedC2hsymmetry, which is consistent with the expected strong antiaromaticity of TtB‐s‐indacene.  more » « less
Award ID(s):
1954389 2303851
PAR ID:
10483690
Author(s) / Creator(s):
; ; ; ; ;
Publisher / Repository:
Wiley-VCH
Date Published:
Journal Name:
Angewandte Chemie International Edition
Volume:
62
Issue:
36
ISSN:
1433-7851
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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