The electronic applications of stable diradicaloids: present and future

Hu, Xiaoguang; Wang, Wenxiang; Wang, Dongsheng; Zheng, Yonghao

doi:10.1039/c8tc04484h

Cited by 172 publications

(137 citation statements)

References 115 publications

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“…Conjugated diradical systems have attracted considerable interest in recent years owing to their potential electronic applications [1] in organic field effect transistors (OFETs) [2][3][4], organic photodetectors (OPDs) [5], and near-infrared (NIR) dyes [6,7], among others. Significant efforts have been devoted to stabilize the active open-shell molecules, and a large number of stable diradicals with an open-shell singlet ground state have been synthetized with different conjugated cores and varying diradical character [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

2019

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Conjugated singlet ground state diradicals have received remarkable attention owing to their potential applications in optoelectronic devices. A distinctive character of these systems is the location of the double-exciton state, a low lying excited state dominated by the doubly excited HOMO,HOMOLUMO,LUMO configuration, (where HOMO=highest occupied molecular orbital, LUMO=lowest unoccupied molecular orbital) which may influence optical and other photophysical properties. In this contribution we investigate this specific excited state, for a series of recently synthesized conjugated diradicals, employing time dependent density functional theory (TDDFT) based on the unrestricted parallel spin reference configuration in the spin-flip formulation (SF-TDDFT) and standard TD calculations based on the unrestricted antiparallel spin reference configuration (TDUDFT). The quality of computed results is assessed considering diradical and multiradical descriptors, and the excited state wavefunction composition.

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Section: Introductionmentioning

confidence: 99%

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

2019

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“…1,2 Being a fundamental source of spin, organic diradicals have attracted substantial attention of the researchers for potential applications in the field of spintronics as memory storage and logic devices. [3][4][5] One of the major challenge faced by the community is obtaining the room temper-ature stable organic radicals that exhibit strong ferromagnetic exchange interactions. Over the past few decades, a number of stable organic radicals including nitronyl nitroxide(NN), oxoverdazyl (OVER), dithiadiazolyl (DTDA) have been successfully developed.…”

Section: Introductionmentioning

confidence: 99%

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

Khurana¹,

Bajaj²,

Ali³

2020

J. Phys. Chem. A

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With ongoing efforts to synthesize super-stable Blatter's diradicals having strong ferromagnetic exchange interactions, all the ten possible isomers of di-Blatter diradical coupled through the fused benzene rings are investigated. A variety of electronic structure theory such as broken-symmetry methods in density functional theory (DFT), spin-constraint DFT (CDFT), and wave function-based multi-configurational methods e.g. CASSCF/NEVPT2 are applied to compute the magnetic exchange interactions. Surprisingly, anti-ferromagnetic interactions are revealed for all the stable isomers of di-Blatter diradicals. Indeed it commensurates with the experimental observations for the only available synthesized isomer. However, the other nine isomeric diradicals in the series are yet to synthesize. Despite a good match between theory and experiment, the anti-ferromagnetic exchange interactions could not be explained based on the spin alternation rule due to unique spin-distributions in the triazinyl ring. Thus, we propose the zonal spin-alternation rule which explains the observed ground spin-state for the conjugated di-Blatter diradicals quite accurately. Further, the fractional spin-moment localization on the N-atoms activates multiple exchange pathways and the dominating exchange interactions render anti-ferromagnetic interactions in the conjugated isomers. The study further reveals that due to strong steric hindrance in certain coupled isomers, the exchange interaction switches from anti-ferromagnetic to weak ferromagnetic interactions with the cost of stabilization energy of the radicals. Thus it questions the possibility of synthesizing ferromagnetic di-Blatter diradicals.

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Section: Introductionmentioning

confidence: 99%

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

Khurana¹,

Bajaj

Ali³

2020

Preprint

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In an effort to obtain superior magnetic properties, all the possible isomers of di-Blatter diradical coupled through its fused benzene ring are investigated employing numerous density and wave function-based methods. It reveals that the energetically stable and also experimentally reported diradicals are anti-ferromagnetic in nature due to dominant coexisting exchange interactions between the strongly localized micro-magnetic radical centers. However, due to strong steric hindrance in certain cases, the exchange interaction switches from anti-ferromagnetic to weak ferromagnetic interactions. Moreover, we propose the modified version of spin alternation rule, called here as zonal spin alternation rule, which can be applied successfully to predict exchange interactions in such diradicals.

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The electronic applications of stable diradicaloids: present and future

Cited by 172 publications

References 115 publications

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

The Low Lying Double-Exciton State of Conjugated Diradicals: Assessment of TDUDFT and Spin-Flip TDDFT Predictions

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

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