氮基螺旋烯的基态和激发态芳构性。

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL Chemphyschem Pub Date : 2025-01-20 DOI:10.1002/cphc.202400833
Amisadai Lorenzo Reyes, Fatim Ndeye Ndiaye, Albert Artigas, Yoann Coquerel, Cyril Terrioux, Nicolas Prcovic, Denis Hagebaum-Reignier, Yannick Carissan
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引用次数: 0

摘要

研究了含偶氮烯螺旋烯的基态单线态和第一激发态的电子离域。在证明我们研究的化合物可以合成之后,我们证明它们在基态表现出电荷分离,而在三重态激发态则不会出现这种情况。然后,利用磁感应性质(IMS3D和ACID)和电子密度分解方法(EDDB)来合理化这些体系的芳构性。对于大于临界尺寸的氮基螺旋烯,即超过6个融合循环,会出现意想不到的芳香离域电路。这个特征是通过波函数在精心选择的局部电子结构和碎片轨道图上的分解来理解的。
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Ground and Excited State Aromaticity in Azulene-Based Helicenes.

Electron delocalization is studied in the ground singlet and first excited triplet states of azulene-containing helicenes. After showing that the compounds we study can be synthesized, we show that they exhibit a charge separation in the ground state, which does not appear in their triplet excited state. Then, magnetically induced properties (IMS3D and ACID) and electron density decomposition methods (EDDB) are used to rationalize aromaticity in these systems. For azulene-based helicenes larger than a critical size, that is, for more than six fused cycles, unexpected aromatic delocalization circuits appear. This feature is understood via the decomposition of the wavefunction on sets of carefully chosen local electronic structures and fragment orbital diagrams.

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来源期刊
Chemphyschem
Chemphyschem 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
3.40%
发文量
425
审稿时长
1.1 months
期刊介绍: ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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