Research Topics
| Frank NeeseSummaryCountry: Germany Publications
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Detail Information
Publications
The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theoryFrank Neese
, Stiftstrasse 34-36, , Germany
Angew Chem Int Ed Engl 45:196-9. 2005- Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methodsFrank Neese
Max Planck Institute for Bioinorganic Chemistry, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
J Inorg Biochem 100:716-26. 2006..The results reveal similarities as well as some pronounced differences in the properties of the molecule in the two alternative spin states... - Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer propertiesFrank Neese
Max Planck Institut für Strahlenchemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
Curr Opin Chem Biol 7:125-35. 2003.... - Molecular and electronic structure of square-planar gold complexes containing two 1,2-Di(4-tert-butylphenyl)ethylene-1,2-dithiolato ligands: [Au(2L)2]1+/0/1-/2-. A combined experimental and computational studySwarnalatha Kokatam
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 46:1100-11. 2007..91 V vs Fc+/Fc). The optical and EPR spectroscopies of [Au(mnt)(mnt*)] were consistent with those observed for the corresponding di(tert-butylphenyl)ethylenedithiolate complex 2... 
Electronic structure of a weakly antiferromagnetically coupled Mn(II)Mn(III) model relevant to manganese proteins: a combined EPR, 55Mn-ENDOR, and DFT studyNicholas Cox
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 50:8238-51. 2011..This study demonstrates that DFT calculations provide reliable estimates for spectroscopic observables of mixed valence Mn complexes, even in the limit where the description of a well isolated S = 1/2 ground state begins to break down...- Electronic structure of mononuclear bis(1,2-diaryl-1,2-ethylenedithiolato)iron complexes containing a fifth cyanide or phosphite ligand: a combined experimental and computational studyApurba K Patra
, Stiftstrasse 34-36, , Germany
Inorg Chem 45:7877-90. 2006..The electronic structures of 1 and 1(ox) have been established by density functional theoretical calculations: [Fe(II)(1L*)2(CN)]1- (SFe = 0, St = 0) and [Fe(III)(1L*)2(CN)]0 (SFe = 3/2, St = 1/2)... - Description of the ground-state covalencies of the bis(dithiolato) transition-metal complexes from X-ray absorption spectroscopy and time-dependent density-functional calculationsKallol Ray
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
Chemistry 13:2783-97. 2007..This is of importance in determining experimental covalencies for complexes with highly covalent metal-sulfur bonds from ligand K-edge absorption spectroscopy... - Theoretical evaluation of structural models of the S2 state in the oxygen evolving complex of Photosystem II: protonation states and magnetic interactionsWilliam Ames
Max Planck Institut fur Bioanorganische Chemie, Stiftstr 34 36, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 133:19743-57. 2011..The present results impose limits for the total charge and the proton configuration of the OEC in the S(2) state, with implications for the cascade of events in the Kok cycle and for the water splitting mechanism... - The electronic structures of the S(2) states of the oxygen-evolving complexes of photosystem II in plants and cyanobacteria in the presence and absence of methanolJi Hu Su
Max Planck Institut fur Bioanorganische Chemie, D 45470 Mulheim an der Ruhr, Germany
Biochim Biophys Acta 1807:829-40. 2011..The flexibility of this bridging unit is discussed with regard to the mechanism of O-O bond formation... - Octahedral non-heme oxo and non-oxo Fe(IV) complexes: an experimental/theoretical comparisonJohn F Berry
, Stiftstrasse 34-36, , Germany
J Am Chem Soc 128:13515-28. 2006.... - Bis(alpha-diimine)nickel complexes: molecular and electronic structure of three members of the electron-transfer series [Ni(L)(2)](z)() (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A combined experimental and theoretical studyNicoleta Muresan
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 46:5327-37. 2007..It is clearly established that the electronic structures of both paramagnetic monocations [Ni(I)(L(Ox))(2)](+) (S = 1/2) and [Zn(II)((t)L(Ox))((t)(L*)](+) (S = 1/2) are different... - Detection of the water-binding sites of the oxygen-evolving complex of Photosystem II using W-band 17O electron-electron double resonance-detected NMR spectroscopyLeonid Rapatskiy
Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 134:16619-34. 2012..This information restricts the number of possible reaction pathways for O-O bond formation, supporting an oxo/oxyl coupling mechanism in S(4)... - Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenasesShengfa Ye
Max Plank Institute for Bioinorganic Chemistry, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
Chemistry 18:6555-67. 2012..Overall, the results delivered by the ab initio calculations are largely parallel to those obtained with the B3LYP density functional, thus lending credence to our conclusions... - Molecular and electronic structures of oxo-bis(benzene-1,2-dithiolato)chromate(V) monoanions. A combined experimental and density functional studyRuta Kapre
, Stiftstrasse 34-36, , Germany
Inorg Chem 45:3499-509. 2006..From DFT calculations, the Cs instead of C2v symmetry for the complexes is attributed to the strong S(3p) --> Cr(3d(x2-y2)) pi-donation in Cs geometry providing additional stability to the complexes... - An octahedral coordination complex of iron(VI)John F Berry
, Stiftstrasse 34-36, , Germany
Science 312:1937-41. 2006..57 angstroms and a singlet d2(xy) ground electronic configuration. The compound is stable at 77 kelvin and yields a high-spin Fe(III) species upon warming... 
Electronic structure of the unique [4Fe-3S] cluster in O2-tolerant hydrogenases characterized by 57Fe Mossbauer and EPR spectroscopyMaria Eirini Pandelia
Max Planck Institut für Chemische Energiekonversion, D 45470 Mulheim an der Ruhr, Germany
Proc Natl Acad Sci U S A 110:483-8. 2013..The medial and distal iron-sulfur clusters have similar electronic properties as the corresponding cofactors in standard hydrogenases, although their redox potentials are higher...- Electronic structures and spectroscopy of the electron transfer series [Fe(NO)L2]z (z = 1+, 0, 1-, 2-, 3-; L = dithiolene)Panida Surawatanawong
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 50:12064-74. 2011.... - Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical studyKrzysztof Chłopek
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
Chemistry 13:8390-403. 2007..Similarly, the diamagnetic monoanion in 14 must be described as [FeIII(CN)2(L.TSC)](-) (St=0) with a low-spin ferric ion (d5, SFe=1/2) coupled antiferromagnetically to a pi-radical ligand; [FeII(CN)2(L TSC-]- is an incorrect description... - Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)Ahmet Altun
Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470 Mulheim an der Ruhr, Germany
J Phys Chem A 112:12904-10. 2008..The inclusion of dynamic correlation is crucial for the proper ab initio treatment of these intermediates... - Spectroscopic and computational evaluation of the structure of the high-spin Fe(IV)-oxo intermediates in taurine: alpha-ketoglutarate dioxygenase from Escherichia coli and its His99Ala ligand variantSebastian Sinnecker
Max Planck Institut fur Bioanorganische Chemie, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 129:6168-79. 2007..This work lends credence to the idea that the combination of Mössbauer spectroscopy and DFT calculations can provide detailed structural information for reactive intermediates in the catalytic cycles of iron enzymes... - A functional [NiFe]-hydrogenase model compound that undergoes biologically relevant reversible thiolate protonationKatharina Weber
Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 134:20745-55. 2012..Electrochemical experiments show that both 1 and [1H][BF(4)] are active for electrocatalytic proton reduction in aprotic solvents... - Efficient and accurate local single reference correlation methods for high-spin open-shell molecules using pair natural orbitalsAndreas Hansen
Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mülheim an der Ruhr, Germany
J Chem Phys 135:214102. 2011.... - Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexesJohn F Berry
, Stiftstrasse 34-36, , Germany
Inorg Chem 45:2027-37. 2006.... - Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculationsHannah S Shafaat
Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 51:11787-97. 2012..Such a combined theoretical and experimental approach may be valuable for characterization of analogous redox states in the [NiFe] hydrogenases... - Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parametersJan C Schöneboom
Max Planck Institut fur Kohlenforschung, Kaiser Wilhelm Platz 1, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 127:5840-53. 2005..The MB and ligand hyperfine couplings ((14)N, (1)H) are fairly sensitive to the protein environment which controls the spin density distribution between the porphyrin ring and the axial cysteinate ligand... - Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligandsKrzysztof Chłopek
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 45:6298-307. 2006..All oxidations and reductions are ligand centered... - Effect of Ca2+/Sr2+ substitution on the electronic structure of the oxygen-evolving complex of photosystem II: a combined multifrequency EPR, 55Mn-ENDOR, and DFT study of the S2 stateNicholas Cox
Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mülheim an der Ruhr, Germany
J Am Chem Soc 133:3635-48. 2011..Its location within the cuboidal structural unit, as opposed to the external 'dangler' position, may have important consequences for the mechanism of O-O bond formation... - Focusing the view on nature's water-splitting catalystSamir Zein
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mulheim an der Ruhr, Germany
Philos Trans R Soc Lond B Biol Sci 363:1167-77; discussion 1177. 2008.... - A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolutionMario Kampa
Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
J Am Chem Soc 135:3915-25. 2013..The nickel-iron bond is important for all intermediates with an empty bridge in the catalytic cycle, and the electron pair that constitutes this bond thus plays a crucial role in the hydrogen evolution catalyzed by the enzyme... - Improved correlation energy extrapolation schemes based on local pair natural orbital methodsDimitrios G Liakos
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 32 34, D 45470 Mulheim an der Ruhr, Germany
J Phys Chem A 116:4801-16. 2012..The deviations between the new values and the original interactions energies are mostly very small but reach values up to 0.3 kcal/mol... - The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics studyChristoph Riplinger
MPI for Bioinorganic Chemistry, Stiftstr 34 36, 45470 Mulheim an der Ruhr, Germany
Chemphyschem 12:3192-203. 2011..It is also found that the mechanism of the N-N bond formation is spin-recoupling, which is only possible due to the diradical character of the key intermediate... - Importance of the anisotropic exchange interaction for the magnetic anisotropy of polymetallic systemsStergios Piligkos
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100, , Stiftstrasse 34-36, , Germany
J Am Chem Soc 129:760-1. 2007 - Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS)Sebastian Sinnecker
, Stiftstrasse 34-36, , Germany
J Phys Chem A 110:2235-45. 2006..Although not yet widely validated, this opens a novel approach for the calculation of properties which so far only could be calculated by the inclusion of explicit solvent molecules in continuum solvation methods... - Phenoxyl radicals hydrogen-bonded to imidazolium: analogues of tyrosyl D. of photosystem II: high-field EPR and DFT studiesLaurent Benisvy
, , Germany
Angew Chem Int Ed Engl 44:5314-7. 2005 - Manganese K-edge X-ray absorption spectroscopy as a probe of the metal-ligand interactions in coordination compoundsMichael Roemelt
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470 Mulheim an der Ruhr, Germany
Inorg Chem 51:680-7. 2012..A detailed analysis of the electronic structure of a series of Mn coordination compounds reveals that the different classes of observable transitions provide added insight into metal-ligand bonding interactions... - Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactionsSebastian Sinnecker
, Stiftstrasse 34-36, , Germany
J Am Chem Soc 126:3280-90. 2004..7 A. Furthermore, the estimation of H-bond lengths from (2)H nuclear quadrupole coupling constants of bridging deuterium nuclei by empirical relations is discussed... - Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelizationTaras Petrenko
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, 45470, Mulheim, Germany
J Chem Phys 134:054116. 2011..The algorithms described in this work are implemented into the ORCA electronic structure system... - Dimanganese catalase--spectroscopic parameters from broken-symmetry density functional theory of the superoxidized Mn(III)/Mn(IV) stateSebastian Sinnecker
, Stiftstrasse 34-36, , 45470, Germany
J Biol Inorg Chem 10:231-8. 2005..Furthermore, it is shown that an interchange of the Mn(III) and Mn(IV) oxidation states in this trapped valence system leads to specific changes in the molecular and electronic structure of the manganese clusters... - QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case studySebastian Sinnecker
, Stiftstrasse 34-36, , Germany
J Comput Chem 27:1463-75. 2006..As a consequence, we propose a new breakdown of the copper hyperfine interaction into Fermi-contact, spin-dipolar and spin-orbit contributions... - Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphereMario Kampa
Max Planck Institut für Chemische Energiekonversion, Stiftstrasse 34 36, 45470, Mulheim an der Ruhr, Germany
J Biol Inorg Chem 17:1269-81. 2012.... - Electronic structure of the cysteine thiyl radical: a DFT and correlated ab initio studyMaurice van Gastel
Max Planck Institut fur Bioanorganische Chemie, Stiftstrasse 34 36, D 45470, Muelheim on the Ruhr, Germany
J Am Chem Soc 126:2237-46. 2004..On the basis of a detailed comparison between experimental and calculated g-values and hyperfine coupling constants an attempt is made to identify the structure of thiyl radicals and the number of hydrogen bonds to the sulfur... - Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio studyKallol Ray
, Stiftstrasse 34-36, , Germany
Inorg Chem 44:5345-60. 2005..Chemical trends in the diradical characters deduced from the multiconfigurational singlet ground-state wave function along a series of metals and ligands were discussed... - An efficient and near linear scaling pair natural orbital based local coupled cluster methodChristoph Riplinger
Max Planck Institut für Chemische Energiekonversion, Stiftstr 34 36, D 45470 Mülheim an der Ruhr, Germany
J Chem Phys 138:034106. 2013..Thus, based on the present development reliable CCSD calculations on large molecules with unprecedented efficiency and accuracy are realized... - Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformationBarbara Sandhoefer
Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34 36, 45470 Mülheim an der Ruhr, Germany
J Chem Phys 138:104102. 2013..The method is compared to four-component, high-accuracy calculations for a number of cations and atoms. Comparison to B3LYP and B2PLYP is made for a set of transition-metal complexes of moderate size... - Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator modelTaras Petrenko
Max Planck Institut für Bioanorganische Chemie, Stiftstrasse 34 36, 45470 Mülheim an der Ruhr, Germany
J Chem Phys 137:234107. 2012..Through comparison with experimental spectra of some representative molecules, we illustrate that the gradient techniques can even outperform the geometry optimization method if the harmonic approximation becomes inadequate... - Bioinorganic reaction mechanisms: from high-valent iron to bioorganometallic chemistryLeonardo D Slep
, Stiftstrasse 34-36, , Germany
Angew Chem Int Ed Engl 42:2942-5. 2003 - Spectroscopy of non-heme iron thiolate complexes: insight into the electronic structure of the low-spin active site of nitrile hydratasePierre Kennepohl
Department of Chemistry, Stanford University, Stanford, California 94305, USA
Inorg Chem 44:1826-36. 2005..These anisotropic orbital considerations provide some intriguing insights into the possible electronic interactions at the active site of nitrile hydratases and form the foundation for further studies into these low-spin ferric enzymes... - Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio studySebastian Sinnecker
, Stiftstrausse 34-36, , Germany
J Phys Chem A 110:12267-75. 2006..It is challenging to understand why the ROKS results show much better correlation with the experimental data... - Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner
Lehrstuhl fur Theoretische Chemie, Universitat Bonn, Wegelerstr 12, D 53115 Bonn, Germany
Curr Opin Chem Biol 11:134-41. 2007.... - Determination of the g-tensors and their orientations for cis,trans-(L-N2S2)Mo(V)OX (X = Cl, SCH2Ph) by single-crystal EPR spectroscopy and molecular orbital calculationsMichele Mader Cosper
Department of Chemistry, University of Arizona, Tucson, Arizona 85721-0041, USA
Inorg Chem 44:1290-301. 2005..The implications of these results for the EPR spectra of the Mo(V) centers of enzymes are discussed... - Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trendsJohn F Berry
University of Wisconsin, 1101 University Ave, Madison, WI 53706, USA
Phys Chem Chem Phys 10:4361-74. 2008.... - Insights into the nature of the hydrogen bonding of *Tyr272 in apo-galactose oxidaseLaurent Benisvy
Max Planck Instut für Bioanorganische Chemie, Stiftstrasse 34 46, Mulheim an der Ruhr, D45470, Germany
J Inorg Biochem 101:1859-64. 2007..H-O/N hydrogen bond... - 2,3,5,6-Tetrafluorophenylnitren-4-yl: electron paramagnetic resonance spectroscopic characterization of a quartet-ground-state nitreno radicalWolfram Sander
Lehrstuhl für Organische Chemie II, Ruhr Universitat Bochum, D 44780 Bochum, Germany
J Am Chem Soc 130:4396-403. 2008..The ZFS of 5 has been successfully reproduced by DFT calculations, which furthermore provide qualitative insight into the origin of the observed EPR parameters... - Electronic structure of bis(imino)pyridine iron dichloride, monochloride, and neutral ligand complexes: a combined structural, spectroscopic, and computational studySuzanne C Bart
Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853, USA
J Am Chem Soc 128:13901-12. 2006..Overall, these studies establish that reduction of ((i)PrPDI)FeCl(2) with alkali metal or borohydride reagents results in sequential electron transfers to the conjugated pi-system of the ligand rather than to the metal center... - Electron-mediating Cu(A) centers in proteins: a comparative high field (1)H ENDOR studyBoris Epel
Department of Chemical Physics, Weizmann Institute of Science, Rehovot, Israel
J Am Chem Soc 124:8152-62. 2002..The largest contribution was found for M160T9, and the lowest was found for purpAz. Possible correlations between the spin density distribution, structural features, and electron-transfer functionality are finally suggested... - Spectroscopic and electronic structure studies of protocatechuate 3,4-dioxygenase: nature of tyrosinate-Fe(III) bonds and their contribution to reactivityMindy I Davis
Department of Chemistry, Stanford University, Stanford, California 94305-5080, USA
J Am Chem Soc 124:602-14. 2002.... - A systematic density functional study of the zero-field splitting in Mn(II) coordination compoundsSamir Zein
Institut fur Physikalische und Theoretische Chemie, Universitat Bonn, Wegelerstrasse 12, 53115, Bonn, Germany
Inorg Chem 47:134-42. 2008..We do not find any noticeable improvement in considering basis sets larger than standard double- (SVP) or triple-zeta (TZVP) basis sets or using functionals other than the BP functional... - Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenaseWenfeng Zhu
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, United Kingdom
Proc Natl Acad Sci U S A 102:18280-5. 2005..The role of direct Ni-Fe bonding in these complexes is discussed and linked to electronic structure calculations on [(dppe)Ni(pdt)Fe(CO)3], 3, which confirm the presence of a bent Ni(d(z2))-Fe(d(z2)) sigma-bond in a singlet ground state... - A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistryFrank Neese
, , 53115 Bonn, Germany
J Biol Inorg Chem 11:702-11. 2006 - Pulsed EPR investigations of systems modeling molybdenum enzymes: hyperfine and quadrupole parameters of oxo-17O in [Mo 17O(SPh)4]-Andrei V Astashkin
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
J Am Chem Soc 127:16713-22. 2005..The results of this work will enable direct experimental identification of the oxo ligand in a variety of chemical and biological systems... - First-principles calculations of magnetic circular dichroism spectraDmitry Ganyushin
Lehrstuhl fur Theoretische Chemie, Universitat Bonn, Wegelerstrasse 12, Bonn, Germany
J Chem Phys 128:114117. 2008..In the former case, the significant effects of the inert gas matrices in which the experimental spectra were obtained were modeled in a phenomenological way... - A vertebrate-type ferredoxin domain in the Na+-translocating NADH dehydrogenase from Vibrio choleraePo Chi Lin
Mikrobiologisches Institut der Eidgenössischen Technischen Hochschule, ETH Honggerberg, Zurich, Switzerland
J Biol Chem 280:22560-3. 2005..This study reveals a novel function for vertebrate-type [2Fe-2S] clusters as redox cofactors in respiratory dehydrogenases... - Synthesis and spectroscopic characterization of copper(II)-nitrito complexes with hydrotris(pyrazolyl)borate and related coligandsNicolai Lehnert
Department of Chemistry, The University of Michigan, 930 North University, Ann Arbor, Michigan 48109, USA
Inorg Chem 46:3916-33. 2007..Finally, using a bidentate neutral bis(pyrazolyl)methane ligand, two eta1-O coordinated nitrite ligands are observed. The vibrational and optical (UV-vis and MCD) spectra of this compound are presented and analyzed... - Origin of the zero-field splitting in mononuclear octahedral dihalide MnII complexes: an investigation by multifrequency high-field electron paramagnetic resonance and density functional theoryCarole Duboc
Grenoble High Magnetic Field Laboratory, UPR 5021, CNRS, BP 166, 38042 Grenoble Cedex 9, France
Inorg Chem 46:4905-16. 2007.... - Carboxylate binding in copper histidine complexes in solution and in zeolite Y: X- and W-band pulsed EPR/ENDOR combined with DFT calculationsDebbie Baute
Contribution from the Department of Chemical Physics, The Weizmann Institute of Science, Rehovot, Israel
J Am Chem Soc 126:11733-45. 2004..This shows the unique advantage of combining high field ENDOR, by which the sign of the hyperfine can often be determined, with DFT predictions for structure determination... - Multireference ab initio calculations on reaction intermediates of the multicopper oxidasesJakub Chalupský
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, and Gilead Sciences Research Center at IOCB, Flemingovo nam 2, 166 10 Prague 6, Czech Republic
Inorg Chem 45:11051-9. 2006.... - The catalytic Mn2+ sites in the enolase-inhibitor complex: crystallography, single-crystal EPR, and DFT calculationsRaanan Carmieli
Department of Chemical Physics, The Weizmann Institute of Science, Rehovot, Israel
J Am Chem Soc 129:4240-52. 2007.... - NosX function connects to nitrous oxide (N2O) reduction by affecting the Cu(Z) center of NosZ and its activity in vivoPatrick Wunsch
Institute of Applied Biosciences, Division of Molecular Microbiology, University of Karlsruhe, D-76128 Karlsruhe, Germany
FEBS Lett 579:4605-9. 2005..Cu(Z)*, hitherto considered the result of spontaneous reaction of the reductase with dioxygen, attains cellular significance... - Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculationsTaras Petrenko
Institut fur Physikalische und Theoretische Chemie, Wegelerstr 12, D 53115 Bonn, Germany
J Am Chem Soc 129:11053-60. 2007..5 cm(-1)). The NRVS data provided a unique opportunity to obtain this vibrational information, which had eluded characterization by more traditional vibrational spectroscopies...