环状张力对环状四芳基[5]轮烯的影响。
The Effects of Ring Strain on Cyclic Tetraaryl[5]cumulenes.
机构信息
Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada.
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto, 606-8502, Japan.
出版信息
Chemistry. 2022 Jul 6;28(38):e202200616. doi: 10.1002/chem.202200616. Epub 2022 May 26.
Cyclic tetraaryl[5]cumulenes (1 a-f) have been synthesized and studied as a function of increasing ring strain. The magnitude of ring strain is approximated by the extent of bending of the cumulenic core as assessed by a combination of X-ray crystallographic analysis and DFT calculations. Trends are observed in C NMR, UV-vis, and Raman spectra associated with ring strain, but the effects are small. In particular, the experimental HOMO-LUMO gap is not appreciably affected by bending of the [5]cumulene framework from ca. 174° (λ =504 nm) in 1 a to ca. 178° (λ =494 nm) in 1 f.
已合成了环状四芳基[5]轮烯（1a-f），并对其进行了研究，以了解环应变的增加情况。环应变的大小通过 X 射线晶体学分析和 DFT 计算相结合来评估轮烯核心弯曲的程度来近似。与环应变相关的 ¹³C NMR、UV-vis 和 Raman 光谱中观察到了一些趋势，但影响较小。特别是，实验 HOMO-LUMO 能隙不受[5]轮烯骨架弯曲的明显影响，从约 174°（λ=504nm）在 1a 到约 178°（λ=494nm）在 1f。
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