A theoretical study on magnetic properties of bis-TEMPO diradicals with possible application

Bhattacharya, Debojit; Shil, Suranjan; Goswami, Tamal; Misra, Anirban; Panda, Anirban; Klein, Douglas J.

doi:10.1016/j.comptc.2013.09.013

Cited by 15 publications

(10 citation statements)

References 59 publications

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“…An interested reader may find a detailed description of the computational strategy adopted here. 15,[17][18][19][20][21]28,29,[31][32][33][34][35][36][37] However, a concise draft of the most relevant part of this section is given below. The Heisenberg Hamiltonian…”

Section: Methodsmentioning

confidence: 99%

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Shil

Bhattacharya

Misra

et al. 2023

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Shil

Bhattacharya

Misra

et al. 2023

Phys. Chem. Chem. Phys.

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“…[5] Some of the well-known examples of paramagnetic ligands includes the varieties of semiquinone and its derivatives, [29][30][31] nitroxides, [10,[32][33][34][35] phenalenyl radicals. [36] Recent developments of various ligands based on verdazyl, [37,38] TEMPO radicals, [39] dithiadiazolyl (DTDA), [40][41][42] selenazyl, [43] azaphenylenyl, [44] blatter radical [8,45] scaffolds has further extended the regime of radical ligands. Among these instances, recently there has been a growing interest on thiazyl and verdazyl systems for their stability compared to other classes of organic radicals which exhibit a strong tendency to dimerize.…”

Section: Introductionmentioning

confidence: 99%

A Theoretical Account of the Coupling between Metal‐ and Ligand‐centred Spins

Roy

Paul²,

Misra

2023

ChemPhysChem

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This study addresses the magnetic interaction between paramagnetic metal ions and the radical ligands taking the [Cu II -(hfac) 2 (imVDZ)] and [M II (hfac) 2 (pyDTDA)] (imVDZ = 1,5-dimethyl-3-(1-methyl-2-imidazolyl)-6-oxoverdazyl; hfac = (1,1,1,5,5,5)hexafluroacetylacetonate; pyDTDA = 4-(2'-pyridyl)-1,2,3,5-dithiadiazolyl), (M = Cu, Ni, Co, Fe, Mn) compounds as reference systems. The coupling between the metal and ligand spins is quantified in terms of the exchange coupling constant (J) in the platform of density functional theory (DFT) and the wave function-based complete active space self-consistent field (CASSCF) method. Application of DFT and broken symmetry (BS) formalism results ferromagnetic coupling for all the transition metal complexes except the Mn(II) complex. This DFT-BS prediction of magnetic nature matches with the experimental finding for all the complexes other than the Fe(II)-pyDTDA complex, for which an antiferromagnetic coupling between high spin iron and the thiazyl ligand has been reported. However, evaluation of spin state energetics through the multiconfigurational wave function-based method produces the S = 3/2 ground spin state for the iron-thiazyl in parity with experiment. Electronic structure analyses find the overlap between the metal-and ligand-based singly occupied molecular orbitals (SOMOs) to be one of the major reasons attributing to different extent of exchange coupling in the systems under investigation.

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“…The m‐phenylene ‐based coupler placed between two radical centers gives ferromagnetic interaction whereas p‐phenylene ‐based diradical gives antiferromagnetism . Several experimental and theoretical work has been done to design organic magnetic molecules as building blocks of fabricated magnetic materials. Apart from designing the organic magnetic materials, the switching of a magnetic nature has also been studied .…”

Section: Introductionmentioning

confidence: 99%

Effect of deprotonation on the magnetic exchange coupling constant of fluorene‐based verdazyl diradical: A computational study

Shil

2017

Int J of Quantum Chemistry

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The magnetic behavior of the fluorene bridged verdazyl diradicals has been studied theoretically in their neutral and deprotonated states. The deprotonation of C9‐H site of the fluorene ring opens a new coupling pathway, which changes the nature of magnetic coupling. The transmission spectra analysis reveals that the transmission through fluorine has also increased due to the opening of a new coupling path after deprotonation.

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A theoretical study on magnetic properties of bis-TEMPO diradicals with possible application

Cited by 15 publications

References 59 publications

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

A Theoretical Account of the Coupling between Metal‐ and Ligand‐centred Spins

Effect of deprotonation on the magnetic exchange coupling constant of fluorene‐based verdazyl diradical: A computational study

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