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Keywords = indenofluorene

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16 pages, 2781 KB  
Article
Tuning Low-Lying Excited States and Optical Properties in IndenoFluorene Diradicaloids and Longitudinally Extended Derivatives: A Computational Perspective
by Michele Orza, Andrea Zerbini and Fabrizia Negri
Chemistry 2025, 7(2), 47; https://doi.org/10.3390/chemistry7020047 - 19 Mar 2025
Cited by 1 | Viewed by 914
Abstract
In this work, we have considered the family of indenofluorene (IF) and its longitudinally elongated variants fluorenofluorene and diindenoanthracene and investigated their low-lying excited states and optical properties via quantum-chemical studies at the density functional theory (DFT) level. Singlet ground-state diradicals exhibit distinct [...] Read more.
In this work, we have considered the family of indenofluorene (IF) and its longitudinally elongated variants fluorenofluorene and diindenoanthracene and investigated their low-lying excited states and optical properties via quantum-chemical studies at the density functional theory (DFT) level. Singlet ground-state diradicals exhibit distinct optical properties due to the presence of a low-lying state dominated by a doubly excited configuration (DE state), often below the lowest allowed singly excited state (SE state). IFs and their elongated derivatives, with tunable diradical character and both symmetric and nonsymmetric structures, provide an ideal platform for exploring DE state energy modulation and spectroscopic behavior. The study shows that absorption spectra simulated using time-dependent (TD) calculations based on unrestricted broken-symmetry antiparallel-spin reference configuration (TDUDFT) closely match the available experimental data. Additionally, it reveals distinct spectral behavior for symmetric and nonsymmetric derivatives, highlighting the role of lowest-lying weakly allowed excited states potentially promoting non-radiative deactivation pathways. Full article
(This article belongs to the Special Issue Open-Shell Systems—a Memorial Issue Dedicated to Professor Masayoshi Nakano)
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9 pages, 2847 KB  
Communication
Crystalline Diradical Dianions and Radical Anions of Indenofluorenediones
by Xue Dong, Tao Wang, Yu Zhao, Quanchun Sun, Shuxuan Tang, Yue Zhao and Xinping Wang
Chemistry 2025, 7(1), 27; https://doi.org/10.3390/chemistry7010027 - 19 Feb 2025
Viewed by 1116
Abstract
Fluorenone derivatives represent promising candidates for electron-transport materials in organic electronic devices. Given that anionic species serve as electron-transfer carriers in electron-transport materials, it is highly desirable to isolate and characterize the radical anions and dianions of indenofluorened derivatives (IFO). In this work, [...] Read more.
Fluorenone derivatives represent promising candidates for electron-transport materials in organic electronic devices. Given that anionic species serve as electron-transfer carriers in electron-transport materials, it is highly desirable to isolate and characterize the radical anions and dianions of indenofluorened derivatives (IFO). In this work, the reduction of three indenofluorenedione derivatives (IFO, 1, 2 and 3) with potassium resulted in three radical anion salts (1K[(crypt-222)], 2K[(crypt-222)] and 3K) and one dianion salt (2[K(crypt-222)]2). Single-crystal X-ray diffraction and electron paramagnetic resonance (EPR) spectroscopy reveal that 1K[(crypt-222)] and 2K[(crypt-222)] have a full delocalization of the unpaired electron which is supported by calculated spin density distributions. We demonstrate that the polarization of electron spin in 3K is induced by potassium ion coordination through single-crystal X-ray structure analysis and DFT calculations, suggesting the electrostatic effect by potassium ion has a significant influence on the spin density modulation. Superconducting quantum interference device (SQUID) measurements and DFT calculations show that 2[K(crypt-222)]2 has an open-shell singlet base with a large singlet-triplet energy gap (ΔEos-t = −7.40 kcal mol−1) so that the excited triplet state is not accessible at room temperature. Full article
(This article belongs to the Special Issue Open-Shell Systems—a Memorial Issue Dedicated to Professor Masayoshi Nakano)
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