PMID-sentid Pub_year Sent_text comp_official_name comp_offsetprotein_name organism prot_offset 26617311-2 2010 While the CASPT2 calculations of spin-state energetics were found to be very accurate for the studied Fe(III) complexes (including FeP(SH), a model of the active site of cytochrome P450 in its resting state), there is a strong indication of a systematic error (around 5 kcal/mol) in favor of the high-spin state for the studied Fe(II) complexes (including FeP(Im), a model of the active site of myoglobin). ferric sulfate 102-109 spindlin 1 Homo sapiens 33-37 23180614-5 2013 In contrast, 1 is found to undergo an abrupt half-spin crossover also with a hysteresis of 10 K. The two compounds are the first Fe(III) complexes of a substituted qsal ligand to exhibit abrupt spin crossover. ferric sulfate 129-136 spindlin 1 Homo sapiens 194-198 23180614-5 2013 In contrast, 1 is found to undergo an abrupt half-spin crossover also with a hysteresis of 10 K. The two compounds are the first Fe(III) complexes of a substituted qsal ligand to exhibit abrupt spin crossover. ferric sulfate 129-136 spindlin 1 Homo sapiens 50-54 21469904-0 2011 Spin-state crossover and hyperfine interactions of ferric iron in MgSiO(3) perovskite. ferric sulfate 51-62 spindlin 1 Homo sapiens 0-4 21469904-1 2011 Using density functional theory plus Hubbard U calculations, we show that the ground state of (Mg,Fe)(Si,Fe)O(3) perovskite, the major mineral phase in Earth"s lower mantle, has high-spin ferric iron (S=5/2) at both dodecahedral (A) and octahedral (B) sites. ferric sulfate 188-199 spindlin 1 Homo sapiens 183-187 26617311-2 2010 While the CASPT2 calculations of spin-state energetics were found to be very accurate for the studied Fe(III) complexes (including FeP(SH), a model of the active site of cytochrome P450 in its resting state), there is a strong indication of a systematic error (around 5 kcal/mol) in favor of the high-spin state for the studied Fe(II) complexes (including FeP(Im), a model of the active site of myoglobin). ferric sulfate 102-109 spindlin 1 Homo sapiens 301-305 17932693-1 2008 Electron paramagnetic resonance (EPR) signals at g" = 4.3 are commonly encountered in biological samples owing to mononuclear high-spin (S = 5/2) Fe3+ ions in sites of low symmetry. ferric sulfate 146-150 spindlin 1 Homo sapiens 131-135 19856896-7 2009 Finally, it is shown that, for all of these dinuclear Fe(III) complexes, the structural changes between singlet and triplet spin isomers remain very small regarding the carbon-rich bridge. ferric sulfate 54-61 spindlin 1 Homo sapiens 124-128 17932693-8 2008 The spin concentration determined for Fe3+-desferrioxamine of known Fe3+ concentration was anomalously low suggesting the presence of EPR-silent multimeric iron species in solution. ferric sulfate 38-42 spindlin 1 Homo sapiens 4-8 15236516-4 2004 Mossbauer spectra indicate a spin transition between S = (1)/(2) and S = (5)/(2) states although a considerable amount of Fe(III) centers stays high-spin at T = 6 K. The magnetization, the magnetic susceptibility, and the Mossbauer data were fitted in one run with a spin crossover model taking into account exchange interactions among all metal centers. ferric sulfate 122-129 spindlin 1 Homo sapiens 149-153 16771319-3 2006 Solvent-derived adducts, DMPO/*OC2H5 and DMPO/*CH(OH)CH3, were identified, and their presence was rationalized by Fe(III)-catalyzed nucleophilic addition of ethanol to the spin trap and hydrogen abstraction by *OH radicals; oxygen radical adducts, DMPO/*O2(-) and DMPO/*OOH, were also detected. ferric sulfate 114-121 spindlin 1 Homo sapiens 172-176 15236516-4 2004 Mossbauer spectra indicate a spin transition between S = (1)/(2) and S = (5)/(2) states although a considerable amount of Fe(III) centers stays high-spin at T = 6 K. The magnetization, the magnetic susceptibility, and the Mossbauer data were fitted in one run with a spin crossover model taking into account exchange interactions among all metal centers. ferric sulfate 122-129 spindlin 1 Homo sapiens 149-153 17100424-5 2006 Two oxidation states of iron, Fe(II) and Fe(III), with different spin states and both adiabatic and vertical structures are considered. ferric sulfate 41-48 spindlin 1 Homo sapiens 65-69 16933906-0 2006 Spin-crossover in an iron(III)-bispidine-alkylperoxide system. ferric sulfate 21-30 spindlin 1 Homo sapiens 0-4 16429607-0 1998 Electron Spin Relaxation Rates for High-Spin Fe(III) in Iron Transferrin Carbonate and Iron Transferrin Oxalate. ferric sulfate 45-52 spindlin 1 Homo sapiens 9-13 11084289-6 2000 In model experiments using Fe(3+)-catalyzed nucleophilic addition of methanol or tert-butanol to the respective spin trap the respective alkoxyl radical adducts were formed in aqueous solution as transient species in the presence of high concentrations of the alcohol. ferric sulfate 27-33 spindlin 1 Homo sapiens 112-116 16429607-0 1998 Electron Spin Relaxation Rates for High-Spin Fe(III) in Iron Transferrin Carbonate and Iron Transferrin Oxalate. ferric sulfate 45-52 spindlin 1 Homo sapiens 40-44 16429607-1 1998 To optimize simulations of CW EPR spectra for high-spin Fe(III) with zero-field splitting comparable to the EPR quantum, information is needed on the factors that contribute to the line shapes and line widths. ferric sulfate 56-63 spindlin 1 Homo sapiens 51-55 11670389-1 1998 EPR Detection of a Transient Low-Spin Iron(III) Complex and Structural Characterization of an O Atom Transfer Product. ferric sulfate 38-47 spindlin 1 Homo sapiens 33-37 34424708-5 2021 Spectroscopic and computational studies of this species support a high-spin Fe(III) center antiferromagnetically coupled to a superoxide ligand, similar to that proposed for numerous nonheme iron oxygenases. ferric sulfate 76-83 spindlin 1 Homo sapiens 71-75 33793235-1 2021 Reduction of the three-coordinate iron(III) imido [Ph2B(tBuIm)2Fe NDipp] (1) affords [Ph2B(tBuIm)2Fe NDipp][K(18-C-6)THF2] (2), a rare example of a high-spin (S = 2) iron(II) imido complex. ferric sulfate 34-43 spindlin 1 Homo sapiens 153-157 32794706-0 2020 The Impact of the Next-Nearest Neighbor Dispersion Interactions on Spin Crossover Transition Enthalpy Evidenced by Experimental and Computational Analyses of Neutral pi-Extended Heteroleptic Fe(III) Complexes. ferric sulfate 191-198 spindlin 1 Homo sapiens 67-71 34236188-0 2021 Halogen-Substituted Spin-Crossover Fe(III) Compounds with Photoresponsive Properties. ferric sulfate 35-42 spindlin 1 Homo sapiens 20-24 34061401-9 2021 The Mulliken spin density distributions in 2e-oxidized homo- and hetero-bimetallic complexes show symmetric and asymmetric spread between the two macrocycles, respectively, however, the Cu(II) center acts as a charge donor in the heterobimetallic complexes while Fe(III)/Mn(III) center as a charge acceptor. ferric sulfate 263-270 spindlin 1 Homo sapiens 13-17 2483680-0 1989 Spin-lattice relaxation rates in Fe(III)-doped human serum measured by magnetic resonance imaging. ferric sulfate 33-40 spindlin 1 Homo sapiens 0-4 35561341-3 2022 Using dilute Fe3+-doped ferroelectric PbTiO3-SrTiO3 superlattices as a model system, we demonstrate intrinsic spin-polarization control of spin directionality in complex ferroelectric vortices and skyrmions. ferric sulfate 13-17 spindlin 1 Homo sapiens 110-114 35561341-3 2022 Using dilute Fe3+-doped ferroelectric PbTiO3-SrTiO3 superlattices as a model system, we demonstrate intrinsic spin-polarization control of spin directionality in complex ferroelectric vortices and skyrmions. ferric sulfate 13-17 spindlin 1 Homo sapiens 139-143 35395887-4 2022 One such case is demonstrated in this work for the intermediate-spin Fe(III) trigonal-bipyramidal complex. ferric sulfate 69-76 spindlin 1 Homo sapiens 64-68 35395887-5 2022 A quantum dynamical investigation of the photo-deactivation mechanism in the Fe(III) system is presented using the multi-configurational time-dependent Hartree approach based on the vibronic Hamiltonian whose coupling terms are derived from the state-averaged complete active space self-consistent field/complete active space with second-order perturbation theory (CASPT2) calculations and spin-orbit coupling of the scalar-relativistic CASPT2 states. ferric sulfate 77-84 spindlin 1 Homo sapiens 390-394 35395887-8 2022 This suggests that a careful modification of the complex by incorporation of heavier atoms with stronger relativistic effects can enhance the spin-crossover potential of Fe(III) intermediate-spin complexes. ferric sulfate 170-177 spindlin 1 Homo sapiens 142-146 35395887-8 2022 This suggests that a careful modification of the complex by incorporation of heavier atoms with stronger relativistic effects can enhance the spin-crossover potential of Fe(III) intermediate-spin complexes. ferric sulfate 170-177 spindlin 1 Homo sapiens 191-195 33938223-3 2021 Spin ordering occurs around 150 K owing to the antiferromagnetic coupling between Fe3+ spins and ferromagnetic coupling between Cu2+ spins. ferric sulfate 82-86 spindlin 1 Homo sapiens 0-4 3559544-2 1987 The complexes formed under different conditions were not only low spin iron(III) complexes with a thiolate anion and an imidazole or with two imidazoles, but also reduced (iron(II] complexes with a thiolate and an imidazole or with two imidazoles. ferric sulfate 71-80 spindlin 1 Homo sapiens 66-70 444605-1 1979 Studies of the effects of Mn2+ and Fe3+ paramagnetic ions on spin-lattice relaxation of water protons in plant cells have shown that paramagnetic admixtures which are in the cells under normal conditions (in natural quantities) produce no significant effect on the rate of spin-lattice relation of water protons. ferric sulfate 35-39 spindlin 1 Homo sapiens 61-65 33350428-0 2021 Spin-crossover in an iron(III) complex showing a broad thermal hysteresis. ferric sulfate 21-30 spindlin 1 Homo sapiens 0-4 33350428-1 2021 A pentadentate Schiff-base ligand 3,5Cl-L2- and NCSe- form an iron(iii) mononuclear complex, namely [Fe(3,5Cl-L)(NCSe)], which shows a thermally induced spin crossover with a broad hysteresis width of 24 K between 123 K (warming) and 99 K (cooling). ferric sulfate 62-71 spindlin 1 Homo sapiens 153-157 32302041-0 2020 Effect of Ligand Field Strength on Spin Crossover Behaviour in 5-X-SalEen (X = Me, Br and OMe) Based Fe(III) Complexes. ferric sulfate 101-108 spindlin 1 Homo sapiens 35-39 33114397-1 2020 In this study, crystals of the hybrid layered structure, combined with Fe(III) Spin-Crossover (SCO) complexes with metal-dithiolate anionic radicals, and the precursors with nitrate and iodine counterions, are obtained and characterized. ferric sulfate 71-78 spindlin 1 Homo sapiens 79-83 32486640-0 2020 Effect of Crystal Symmetry on the Spin States of Fe3+ and Vibration Modes in Lead-Free Double Perovskite Cs2AgBi(Fe)Br6. ferric sulfate 49-53 spindlin 1 Homo sapiens 34-38 32486640-1 2020 We show by electron spin resonance (ESR) and Raman spectroscopies that the crystal phase transition of the lead-free double perovskite Cs2AgBiBr6 has a profound symmetry-breaking effect on the high-spin states of e.g. a transitional metal ion Fe3+ and the vibrational modes. ferric sulfate 243-247 spindlin 1 Homo sapiens 198-202 32442996-1 2020 TmFe2O4is one kind of multiferroic materials in which equivalent amounts of Fe2+and Fe3+occupy a two-dimensional triangular lattice, leading to charge and spin frustrations. ferric sulfate 84-88 spindlin 1 Homo sapiens 155-159 32442996-2 2020 The spin frustration is expected to be increased as the fraction of Fe2+(Fe3+) becomes larger than that of Fe3+(Fe2+). ferric sulfate 73-77 spindlin 1 Homo sapiens 4-8 32442996-2 2020 The spin frustration is expected to be increased as the fraction of Fe2+(Fe3+) becomes larger than that of Fe3+(Fe2+). ferric sulfate 107-111 spindlin 1 Homo sapiens 4-8 32442996-9 2020 It is thought that the oxygen vacancies bring about unequal number of Fe2+and Fe3+ions and thereby strengthen the magnetic frustration among the iron ions coupled with antiferromagnetic interactions, leading to the spin glass behavior. ferric sulfate 78-82 spindlin 1 Homo sapiens 215-219 30252161-2 2018 In this complex, three low-spin Fe3+ ions are coordinated by the triangular hptp6- bridging ligand at its apices. ferric sulfate 32-36 spindlin 1 Homo sapiens 27-31 31433409-2 2019 Magnetic measurement on Eu-doped TmFeO3 provides evidence for spin reorientations of Fe3+. ferric sulfate 85-89 spindlin 1 Homo sapiens 62-66 31246329-0 2019 Highly Selective and Catalytic Oxygenations of C-H and C=C Bonds by a Mononuclear Nonheme High-Spin Iron(III)-Alkylperoxo Species. ferric sulfate 100-109 spindlin 1 Homo sapiens 95-99 31166344-0 2019 Spin-crossover behavior of neutral iron(iii) complexes with salicylaldehyde thio-, seleno- and semicarbazone ligands: experiment and theoretical analysis. ferric sulfate 35-44 spindlin 1 Homo sapiens 0-4 31166344-3 2019 The complex does not exhibit spin-crossover phenomena and remains in the high-spin state down to 2 K. DFT calculations were performed for a series of neutral Fe(iii) complexes, and the influence of the N2S2O2, N2Se2O2 and N2O4 coordination environment on the spin transition in these complexes was traced. ferric sulfate 158-165 spindlin 1 Homo sapiens 78-82 31166344-3 2019 The complex does not exhibit spin-crossover phenomena and remains in the high-spin state down to 2 K. DFT calculations were performed for a series of neutral Fe(iii) complexes, and the influence of the N2S2O2, N2Se2O2 and N2O4 coordination environment on the spin transition in these complexes was traced. ferric sulfate 158-165 spindlin 1 Homo sapiens 78-82 30938518-2 2019 Upon deprotonation, the triazolate ion coordinates to the Fe(III) ion, forming an overall neutral high-spin Fe(III) porphyrin in which the triazolate serves both as an axial ligand and as the counterion. ferric sulfate 58-65 spindlin 1 Homo sapiens 103-107 30604906-0 2019 Spin-State Variations of Iron(III) Complexes with Tetracarbene Macrocycles. ferric sulfate 25-34 spindlin 1 Homo sapiens 0-4 30604906-2 2019 Several five- and six-coordinate iron(III) complexes with different axial ligands (Cl- , OTf- , MeCN) were structurally characterized by X-ray diffraction and analyzed in detail with respect to their spin state variations, using a bouquet of spectroscopic methods (NMR, UV/Vis, EPR, and 57 Fe Mossbauer). ferric sulfate 33-42 spindlin 1 Homo sapiens 200-204 32096536-0 2020 Thermal spin crossover in Fe(ii) and Fe(iii). ferric sulfate 37-44 spindlin 1 Homo sapiens 8-12 30252161-0 2018 A Trinuclear Iron(III) Complex of a Triple Noninnocent Ligand for Spin-Structured Molecular Conductors. ferric sulfate 13-22 spindlin 1 Homo sapiens 66-70 29278328-4 2018 The spin distribution is highly asymmetric in all three systems and delocalizes further along the reduced Fe2+ ligands than the nonreducible Fe3+ ligands for all clusters studied. ferric sulfate 141-145 spindlin 1 Homo sapiens 4-8 29939736-0 2018 Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes. ferric sulfate 9-16 spindlin 1 Homo sapiens 4-8 29939736-2 2018 These low-spin Fe3+ complexes produce moderately paramagnetically shifted and relatively sharp 1H NMR resonances for paraSHIFT and paraCEST applications. ferric sulfate 15-19 spindlin 1 Homo sapiens 10-14 29447424-0 2018 Experimental and Theoretical Identification of the Origin of Magnetic Anisotropy in Intermediate Spin Iron(III) Complexes. ferric sulfate 102-111 spindlin 1 Homo sapiens 97-101 28473297-1 2018 The existence of a substrate-sensitive equilibrium between high spin (S=5/2) and low spin (S=1/2) ferric iron is a well-established phenomenon in the cytochrome P450 (CYP) superfamily, although its origins are still a subject of discussion. ferric sulfate 98-109 spindlin 1 Homo sapiens 64-68 29235864-1 2018 Analytic and numeric derivations are made of the effective exchange and dipolar magnetic interactions between spin pairs containing S = 3/2 ions, such as high-spin Co(II), S = 5/2 ions, such as high-spin Fe(III) ions, experiencing zero-field splittings much larger than the interion interactions, or J = 15/2 ions such as Dy(III) with crystal-field splittings much larger than the interion interaction. ferric sulfate 204-211 spindlin 1 Homo sapiens 110-114 29235864-1 2018 Analytic and numeric derivations are made of the effective exchange and dipolar magnetic interactions between spin pairs containing S = 3/2 ions, such as high-spin Co(II), S = 5/2 ions, such as high-spin Fe(III) ions, experiencing zero-field splittings much larger than the interion interactions, or J = 15/2 ions such as Dy(III) with crystal-field splittings much larger than the interion interaction. ferric sulfate 204-211 spindlin 1 Homo sapiens 159-163 29235864-1 2018 Analytic and numeric derivations are made of the effective exchange and dipolar magnetic interactions between spin pairs containing S = 3/2 ions, such as high-spin Co(II), S = 5/2 ions, such as high-spin Fe(III) ions, experiencing zero-field splittings much larger than the interion interactions, or J = 15/2 ions such as Dy(III) with crystal-field splittings much larger than the interion interaction. ferric sulfate 204-211 spindlin 1 Homo sapiens 159-163 28473297-1 2018 The existence of a substrate-sensitive equilibrium between high spin (S=5/2) and low spin (S=1/2) ferric iron is a well-established phenomenon in the cytochrome P450 (CYP) superfamily, although its origins are still a subject of discussion. ferric sulfate 98-109 spindlin 1 Homo sapiens 85-89 26991042-1 2016 A neutral mononuclear Fe(III) complex [Fe(III) (H-5-Br-thsa-Me)(5-Br-thsa-Me)] H2 O (1; H2 -5-Br-thsa-Me=5-bromosalicylaldehyde methylthiosemicarbazone) was prepared that exhibited a three-step spin-crossover (SCO) with symmetry breaking and a 14 K hysteresis loop owing to strong cooperativity. ferric sulfate 22-29 spindlin 1 Homo sapiens 194-198 27189207-1 2016 The solid-state incorporation of a mononuclear iron(iii) complex within the pores of a magnetic 3D metal-organic framework (MOF) in a single crystal to single crystal process leads to the formation of a new hybrid material showing both a guest-dependent long-range magnetic ordering and a spin-crossover (SCO) behaviour. ferric sulfate 47-56 spindlin 1 Homo sapiens 289-293 28553537-0 2017 Solvent modified spin crossover in an iron(iii) complex: phase changes and an exceptionally wide hysteresis. ferric sulfate 38-47 spindlin 1 Homo sapiens 17-21 26638009-5 2016 The experimental and computational results explain how a weak Fe(III)-OH bond (due to H-Bonding) can lead to the stabilization of low spin ground state in synthetic mimics and in enzymes containing iron porphyrin active sites. ferric sulfate 62-69 spindlin 1 Homo sapiens 134-138 26990105-0 2016 Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects. ferric sulfate 25-32 spindlin 1 Homo sapiens 0-4 24478121-0 2014 Iron 10-thiacorroles: bioinspired iron(III) complexes with an intermediate spin (S=3/2) ground state. ferric sulfate 34-43 spindlin 1 Homo sapiens 75-79 25785636-1 2015 The synthesis, crystal structures, magnetic behavior, and electron paramagnetic resonance studies of five new Fe(III) spin crossover (SCO) complexes are reported. ferric sulfate 110-117 spindlin 1 Homo sapiens 118-122 24835727-1 2014 The relations between the spin-Hamiltonian (SH) parameters and the structural parameters of the Fe(3+) ions in Fe(3+): ZnAl2O4 crystals have been established by means of the microscopic spin Hamiltonian theory and the superposition model (SPM). ferric sulfate 96-102 spindlin 1 Homo sapiens 26-30 24835727-1 2014 The relations between the spin-Hamiltonian (SH) parameters and the structural parameters of the Fe(3+) ions in Fe(3+): ZnAl2O4 crystals have been established by means of the microscopic spin Hamiltonian theory and the superposition model (SPM). ferric sulfate 111-117 spindlin 1 Homo sapiens 26-30 26662933-0 2016 Spin Crossover, Polymorphism and Porosity to Liquid Solvent in Heteroleptic Iron(III) {Quinolylsalicylaldimine/Thiosemicarbazone-Salicylaldimine} Complexes. ferric sulfate 76-85 spindlin 1 Homo sapiens 0-4 24715100-1 2014 Spin crossover complexes based on either iron(II) or iron(III) give a colorimetric response upon self-assembly with barbituric acids. ferric sulfate 53-62 spindlin 1 Homo sapiens 0-4 24478121-3 2014 The small N4 cavity of the ring-contracted porphyrinoid results in an intermediate spin (i.s., S=3/2) state as the ground state for the iron(III) ion. ferric sulfate 136-145 spindlin 1 Homo sapiens 83-87 24038606-0 2013 Multi-step spin crossover accompanied by symmetry breaking in an Fe(III) complex: crystallographic evidence and DFT studies. ferric sulfate 65-72 spindlin 1 Homo sapiens 11-15