Spin-State Dependent Radical Stabilization in Nitrenes: The Unusually Small Singlet–Triplet Splitting in 2-Furanylnitrene

2011 ◽  
Vol 77 (1) ◽  
pp. 208-214 ◽  
Author(s):  
Paul G. Wenthold
Keyword(s):  
Spin State ◽  
Triplet Splitting ◽  
State Dependent

scholarly journals Spin-state-dependent electrical conductivity in single-walled carbon nanotubes encapsulating spin-crossover molecules

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Julia Villalva ◽  
Aysegul Develioglu ◽  
Nicolas Montenegro-Pohlhammer ◽  
Rocío Sánchez-de-Armas ◽  
Arturo Gamonal ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Spin State ◽  
Spin Crossover ◽  
Single Walled Carbon Nanotubes ◽  
Guest Molecules ◽  
Spintronic Devices ◽  
Single Walled Carbon ◽  
State Dependent ◽  
Lack Of Control ◽  
Walled Carbon Nanotubes

AbstractSpin crossover (SCO) molecules are promising nanoscale magnetic switches due to their ability to modify their spin state under several stimuli. However, SCO systems face several bottlenecks when downscaling into nanoscale spintronic devices: their instability at the nanoscale, their insulating character and the lack of control when positioning nanocrystals in nanodevices. Here we show the encapsulation of robust Fe-based SCO molecules within the 1D cavities of single-walled carbon nanotubes (SWCNT). We find that the SCO mechanism endures encapsulation and positioning of individual heterostructures in nanoscale transistors. The SCO switch in the guest molecules triggers a large conductance bistability through the host SWCNT. Moreover, the SCO transition shifts to higher temperatures and displays hysteresis cycles, and thus memory effect, not present in crystalline samples. Our results demonstrate how encapsulation in SWCNTs provides the backbone for the readout and positioning of SCO molecules into nanodevices, and can also help to tune their magnetic properties at the nanoscale.

ChemInform Abstract: SPIN STATE DEPENDENT REDOX PROPERTIES OF THE (FE(III)(X-SAL)2TRIEN)+ SPIN-EQUILIBRIUM SYSTEM IN SOLUTION

1980 ◽  
Vol 11 (49) ◽  
Author(s):  
K. M. KADISH ◽  
K. DAS ◽  
D. SCHAEPER ◽  
C. L. MERRILL ◽  
B. R. WELCH ◽  
...  
Keyword(s):  
Spin State ◽  
Redox Properties ◽  
Equilibrium System ◽  
State Dependent

scholarly journals Spin-State Dependence of Exchange-Correlation Holes

2020 ◽  
Author(s):  
Julia Brüggemann ◽  
Christoph R. Jacob
Keyword(s):  
Spin State ◽  
State Dependence ◽  
Open Shell ◽  
Model Systems ◽  
Triplet States ◽  
Exchange Correlation ◽  
Electron Density Matrix ◽  
State Dependent ◽  
Lithium Dimer ◽  
Singlet And Triplet States

<div>Applications of density functionaltheory (DFT) in computational chemistry rely on an approximate exchange-correlation (xc) functional. However, existing approximations can fail dramatically for open-shell molecules, in particular for transition-metal complexes or radicals. Most importantly, predicting energy-differences between different spin-states with approximate exchange-correlation functionals remains extremely challenging. Formally, it is known that the exact xc functional should be spin-state dependent, but none of the available approximations features such an explicit spin-state dependence [Ch.~R.~Jacob, M.~Reiher, \textit{Int. J. Quantum Chem.}, 2012, \textbf{112}, 3661–3684]. Thus, to find novel approximations for the xc functional for open-shell systems, the development of spin-state dependent xc functionals appears to be a promising avenue. Here, we set out to shed light on the spin-state dependence of the xc functional by investigating the underlying xc holes, which we extract from configuration interaction calculations for model systems. We analyze the similarities and differences between the xc holes of the lowest-energy singlet and triplet states of the dihydrogen molecule, the helium atom, and the lithium dimer. To shed further light on the spin-state dependence of these xc holes we also discuss exact conditions that can be derived from the spin structure of the reduced two-electron density matrix. Altogether, our results suggest several possible routes towards the construction of explicitly spin-state dependent approximations for the xc functional.<br></div><br>

scholarly journals Spin-State-Dependent Properties of an Iron(III) Hydrogenase Mimic

2014 ◽  
Vol 2014 (22) ◽  
pp. 3587-3599 ◽  
Author(s):  
Eileen Edler ◽  
Matthias Stein
Keyword(s):  
Spin State ◽  
State Dependent

Spin-state-dependent oxygen sensitivity of iron dithiolates: sulfur oxygenation or disulfide formation

2008 ◽  
Vol 13 (8) ◽  
pp. 1219-1230 ◽  
Author(s):  
Martin G. O’Toole ◽  
Majda Kreso ◽  
Pawel M. Kozlowski ◽  
Mark S. Mashuta ◽  
Craig A. Grapperhaus
Keyword(s):  
Spin State ◽  
Oxygen Sensitivity ◽  
Disulfide Formation ◽  
State Dependent

Spin-State-Dependent Peroxymonosulfate Activation of Single-Atom M–N Moieties via a Radical-Free Pathway

ACS Catalysis ◽  
2021 ◽  
pp. 9569-9577
Author(s):  
Jie Miao ◽  
Yuan Zhu ◽  
Junyu Lang ◽  
Jingzhen Zhang ◽  
Shixian Cheng ◽  
...  
Keyword(s):  
Spin State ◽  
Single Atom ◽  
State Dependent
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