Literature DB >> 19102678

Calibration of modern density functional theory methods for the prediction of 57Fe Mössbauer isomer shifts: meta-GGA and double-hybrid functionals.

Michael Römelt1, Shengfa Ye, Frank Neese.   

Abstract

Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

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Year:  2009        PMID： 19102678     DOI： 10.1021/ic801535v

Source DB:  PubMed          Journal:  Inorg Chem        ISSN： 0020-1669            Impact factor:   5.165


  41 in total

1.  Mössbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics study.

Authors:  Wen-Ge Han; Gregory M Sandala; Debra Ann Giammona; Donald Bashford; Louis Noodleman
Journal:  Dalton Trans       Date:  2011-08-12       Impact factor: 4.390

2.  Electronic, Magnetic, and Redox Properties and O2 Reactivity of Iron(II) and Nickel(II) o-Semiquinonate Complexes of a Tris(thioether) Ligand: Uncovering the Intradiol Cleaving Reactivity of an Iron(II) o-Semiquinonate Complex.

Authors:  Peng Wang; Michelle M Killian; Mohamed R Saber; Tian Qiu; Glenn P A Yap; Codrina V Popescu; Joel Rosenthal; Kim R Dunbar; Thomas C Brunold; Charles G Riordan
Journal:  Inorg Chem       Date:  2017-08-15       Impact factor: 5.165

3.  EPR/ENDOR, Mössbauer, and quantum-chemical investigations of diiron complexes mimicking the active oxidized state of [FeFe]hydrogenase.

Authors:  Alexey Silakov; Matthew T Olsen; Stephen Sproules; Eduard J Reijerse; Thomas B Rauchfuss; Wolfgang Lubitz
Journal:  Inorg Chem       Date:  2012-07-16       Impact factor: 5.165

4.  The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [FeIV(Oanti/syn)(TMC)]2+ Isomers.

Authors:  Ang Zhou; Jai Prakash; Gregory T Rohde; Johannes E M N Klein; Scott T Kleespies; Apparao Draksharapu; Ruixi Fan; Yisong Guo; Christopher J Cramer; Lawrence Que
Journal:  Inorg Chem       Date:  2016-12-21       Impact factor: 5.165

5.  Calibration of DFT Functionals for the Prediction of Fe Mössbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential.

Authors:  Gregory M Sandala; Kathrin H Hopmann; Abhik Ghosh; Louis Noodleman
Journal:  J Chem Theory Comput       Date:  2011-10-11       Impact factor: 6.006

6.  Azurin as a protein scaffold for a low-coordinate nonheme iron site with a small-molecule binding pocket.

Authors:  Matthew P McLaughlin; Marius Retegan; Eckhard Bill; Thomas M Payne; Hannah S Shafaat; Salvador Peña; Jawahar Sudhamsu; Amy A Ensign; Brian R Crane; Frank Neese; Patrick L Holland
Journal:  J Am Chem Soc       Date:  2012-11-20       Impact factor: 15.419

7.  Spectroscopic Evidence for the Two C-H-Cleaving Intermediates of Aspergillus nidulans Isopenicillin N Synthase.

Authors:  Esta Tamanaha; Bo Zhang; Yisong Guo; Wei-Chen Chang; Eric W Barr; Gang Xing; Jennifer St Clair; Shengfa Ye; Frank Neese; J Martin Bollinger; Carsten Krebs
Journal:  J Am Chem Soc       Date:  2016-07-05       Impact factor: 15.419

8.  Function of the diiron cluster of Escherichia coli class Ia ribonucleotide reductase in proton-coupled electron transfer.

Authors:  Bigna Wörsdörfer; Denise A Conner; Kenichi Yokoyama; Jovan Livada; Mohammad Seyedsayamdost; Wei Jiang; Alexey Silakov; JoAnne Stubbe; J Martin Bollinger; Carsten Krebs
Journal:  J Am Chem Soc       Date:  2013-05-31       Impact factor: 15.419

9.  Oxidative addition of carbon-carbon bonds with a redox-active bis(imino)pyridine iron complex.

Authors:  Jonathan M Darmon; S Chantal E Stieber; Kevin T Sylvester; Ignacio Fernández; Emil Lobkovsky; Scott P Semproni; Eckhard Bill; Karl Wieghardt; Serena DeBeer; Paul J Chirik
Journal:  J Am Chem Soc       Date:  2012-10-08       Impact factor: 15.419

10.  Density functional theory calculations on Mössbauer parameters of nonheme iron nitrosyls.

Authors:  Kathrin H Hopmann; Abhik Ghosh; Louis Noodleman
Journal:  Inorg Chem       Date:  2009-10-05       Impact factor: 5.165
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