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

被引：17
作者：
Karas, Lucas J. J. [1 ]
Jalife, Said [1 ]
Viesser, Renan V. V. [1 ]
Soares, Joao V. [1 ]
Haley, Michael M. M. [2 ,3 ]
Wu, Judy I. I. [1 ]
机构：
[1] Univ Houston, Dept Chem, Houston, TX 77204 USA
[2] Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA
[3] Univ Oregon, Mat Sci Inst, Eugene, OR 97403 USA
来源：
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2023年 / 62卷 / 36期
基金：
美国国家科学基金会;
关键词：
Antiaromaticity; B3LYP; Density Functional Theory; Expanded & pi; -Conjugated Systems; s-Indacene; DENSITY-FUNCTIONAL THEORY; RING CURRENTS; LENGTH ALTERNATION; BAD-NEWS; SEMICONDUCTORS; AROMATICITY; STATE;
D O I：
10.1002/anie.202307379
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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, ?B97X-D, and M11 levels confirm a bond-localized C-2h symmetry, which is consistent with the expected strong antiaromaticity of TtB-s-indacene.
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页数：6
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