scholarly journals Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

2008 ◽  
Vol 112 (28) ◽  
pp. 6384-6391 ◽  
Author(s):  
Mireia Güell ◽  
Josep M. Luis ◽  
Miquel Solà ◽  
Marcel Swart
Keyword(s):  
Spin State ◽  
Iron Complexes ◽  
Basis Set

Correlation of Metal Spin State with Catalytic Reactivity: Polymerizations Mediated by α-Diimine–Iron Complexes

2006 ◽  
Vol 45 (8) ◽  
pp. 1241-1244 ◽  
Author(s):  
Michael P. Shaver ◽  
Laura E. N. Allan ◽  
Henry S. Rzepa ◽  
Vernon C. Gibson
Keyword(s):  
Spin State ◽  
Iron Complexes ◽  
Catalytic Reactivity

scholarly journals Spin State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

2019 ◽  
Author(s):  
Riddhish Pandharkar ◽  
Matthew R. Hermes ◽  
Christopher J. Cramer ◽  
Laura Gagliardi
Keyword(s):  
Spin State ◽  
Computational Cost ◽  
Field Method ◽  
Basis Set ◽  
Strongly Correlated ◽  
Active Space ◽  
Embedding Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

<p>Quantitatively accurate calculations for spin state ordering in transition-metal complexes typically demand a robust multiconfigurational treatment. The poor scaling of such methods with increasing size makes them impractical for large, strongly correlated systems. Density matrix embedding theory (DMET) is a fragmentation approach that can be used to specifically address this challenge. The single-determinantal bath framework of DMET is applicable in many situations, but it has been shown to perform poorly for molecules characterized by strong correlation when a multiconfigurational self-consistent field solver is used. To ameliorate this problem, the localized active space self-consistent field (LASSCF) method was recently described. In this work, LASSCF is applied to predict spin state energetics in mono- and di-iron systems and we show that the model offers an accuracy equivalent to CASSCF but at a substantially lower computational cost. Performance as a function of basis set and active space is also examined.<br></p>

Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra

2014 ◽  
Vol 43 (25) ◽  
pp. 9486-9496 ◽  
Author(s):  
Andrea Borgogno ◽  
Federico Rastrelli ◽  
Alessandro Bagno
Keyword(s):  
Dft Calculations ◽  
Spin State ◽  
Nmr Spectra ◽  
Dft Calculation ◽  
Proton Nmr ◽  
Iron Complexes ◽  
H Nmr ◽  
Spectral Patterns

The spin state of paramagnetic iron complexes can be predicted through the different 1H NMR spectral patterns provided by DFT calculations.

scholarly journals Spin state relaxation of iron complexes: The case for OPBE and S12g

2015 ◽  
Vol 80 (11) ◽  
pp. 1399-1410 ◽  
Author(s):  
Maja Gruden ◽  
Stepan Stepanovic ◽  
Marcel Swart
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Spin State ◽  
Validation Study ◽  
Ground State ◽  
Density Functional ◽  
Iron Complexes ◽  
Functional Theory ◽  
Overall Performance ◽  
Spin Ground State

The structures of nine iron complexes that show a diversity of experimentally observed spin ground states are optimized and analyzed with Density Functional Theory (DFT). An extensive validation study of the new S12g functional is performed, with the discussion concerning the influence of the environment, geometry and its overall performance based on the comparison with the well proven OPBE functional. The OPBE and S12g functionals give the correct spin ground state for all investigated iron complexes. Since S12g performs remarkably well it can be considered a reliable tool for studying spin state energetics in complicated transition metal systems.

Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data

2019 ◽  
Vol 21 (9) ◽  
pp. 4854-4870 ◽  
Author(s):  
Mariusz Radoń
Keyword(s):  
Experimental Data ◽  
Wave Function ◽  
Quantum Chemistry ◽  
Spin State ◽  
Iron Complexes ◽  
P Wave ◽  
Dft Methods ◽  
Benchmark Data

Wave function and DFT methods tested against quantitative, experimentally-derived benchmark data of relative spin-state energetics for iron complexes.

Correlation of Metal Spin State with Catalytic Reactivity: Polymerizations Mediated by α-Diimine–Iron Complexes

2006 ◽  
Vol 118 (8) ◽  
pp. 1263-1266 ◽  
Author(s):  
Michael P. Shaver ◽  
Laura E. N. Allan ◽  
Henry S. Rzepa ◽  
Vernon C. Gibson
Keyword(s):  
Spin State ◽  
Iron Complexes ◽  
Catalytic Reactivity
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