This volume contains recent advances in spectrographic methods, including EPR, magnetic Mossbauer, paramagnetic and multi-D NMR, metalloprotein crystallography, EAS, magnetic circular dichroism, resonance Raman, X-ray absorption spectroscopy, and electron structure calculations. The book concentrates on topics where spectrographic methods have had a major impact, such as electron transfer, cluster interactions, intermediates, and definition of active site structure, and it includes a thorough tutorial on basic methods.

Preface

ix

RECENT ADVANCES IN GROUND-STATE METHODS

2

(96)

1. Structure Determination by Combination of CW and Pulsed `2-D' Orientation Selective (1,2) H Q-Band Electron-Nuclear Double Resonance: Identification of the Protonated Oxygenic Ligands of Ribonucleotide Reductase Intermediate X

2

(14)

Jean-Paul Willems

Hong-In Lee

Doug Burdi

Peter E Doan

JoAnne Stubbe

Brian M. Hoffman

2. Combining Mossbauer Spectroscopy and Magnetometry

16

(14)

K.E. Kauffmann

E. Munck

3. Advances in Single-and Multidimensional NMR Spectroscopy of Paramagnetic Metal Complexes

30

(32)

F. Ann Walker

4. Metalloprotein Crystallography

62

(36)

H.C. Freeman

RECENT ADVANCES IN EXCITED-STATE METHODS

98

(100)

5. Recent Advances in Electronic Absorption Spectroscopy

98

(21)

Felix Tuczek

6. Recent Advances in Magnetic Circular Dichroism Spectroscopy

119

(17)

Elizabeth G. Pavel

Edward I. Solomon

7. Recent Advances in Resonance Raman Spectroscopy

136

(18)

Thomas M. Loehr

8. Soft X-ray Absorption Spectroscopy: Applications to Bioinorganic Chemistry

154

(25)

Stephen P. Cramer

Hongxin Wang

Craig Bryant

Mark Legros

Craig Horne

Daulat Patel

Corie Ralston

Xin Wang

9. Electronic Structure Calculations: Density Functional Methods for Spin Polarization, Charge Transfer, and Solvent Effects in Transition Metal Complexes

179

(19)

Jian Li

Louis Noodleman

ELECTRON TRANSFER

198

(64)

10. Spectroscopic Studies of Ferrocytochrome c Folding

198

(14)

Gary A. Mines

Jay R. Winkler

Harry B. Gray

11. Photoreduction-Triggered Folding of Cytochrome c: UV and Visible Resonance Raman Markers of Structure

212

(8)

T.S. Rush III

T.G. Spiro

12. A Probe of Metal-Ligand Interactions in Cupredoxin by Active Site Redesign and Resonance Raman Spectroscopy

220

(21)

R.S. Czernuszewicz

B.C. Dave

J.P. Germanas

13. XAS Studies on the Cu(A) Centers of Heme-Copper Oxidases and Loop-Directed Mutants of Azurin: Implications for Redox Reactivity

241

(21)

N.J. Blackburn

M. Ralle

D. Sanders

J.A. Fee

S. de Vries

R.P. Houser

W.B. Tolman

M.T. Hay

Y. Lu

CLUSTER INTERACTIONS

262

(72)

14. Antiferromagnetic Exchange, Biquadratic Exchange, and Metal-Metal Bond in Metal Clusters: Application to the Multielectron versus Successive Monoelectron Steps Dilemma

262

(10)

J.J. Girerd

E. Anxolabehere-Mallart

15. Progress in Characterization of the Photosystem II Oxygen Evolving Complex Using Advanced EPR Methods

272

(14)

R. David Britt

Dee Ann Force

Kristy A. Campbell

David W. Randall

Lane M. Gilchrist, Jr

Keri L. Clemens

David M. Gingell

Jeffrey M. Peloquin

Donna P. Pham

Richard J. Debus

16. Valence-Delocalized [Fe(2)S(2)](+) Clusters

286

(16)

M.K. Johnson

E.C. Duin

B.R. Crouse

M.P. Golinelli

J. Meyer

17. NMR of FeS Proteins

302

(12)

Ivano Bertini

Claudio Luchinat

Aileen Soriano

18. The Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear Complexes: Localized versus Delocalized Models

314

(20)

Thornsten Glaser

Karl Wieghardt

ACTIVE SITE GEOMETRIC AND ELECTRONIC STRUCTURE

334

(40)

19. Amino Acid Side Chain Movements in the Active Site of the Hydroxylase Enzyme from Soluble Methane Monooxygenase

334

(14)

Douglas A. Whittington

Stephen J. Lippard

20. Applications of X-ray Absorption Spectroscopy to Characterization of the Mn Cluster in the Photosynthetic Oxygen Evolving Complex

348

(12)

Pamel DeMarois

Pamela J. Riggs-Gelasco

Charles F. Yocum

James E. Penner-Hahn

21. EPR and MCD Studies of Oxomolybdenum Centers in Sulfite Oxidase and Related Model Compounds

360

(14)

John H. Enemark

INTERMEDIATES

374

(79)

22. Spectroscopic Signatures of the Fe(2)O(2) Diamond Core

374

(13)

Lawrence Que, Jr.

Yanhong Dong, Lijin Shu

Elizabeth C. Wilkinson

23. Intermediates in Non-Heme Iron Intradiol Dioxygenase Catalysis

387

(16)

John D. Lipscomb

Allen M. Orville

Richard W. Frazee

Kevin B. Dolbeare

Natesan Elango

Douglas H. Ohlendorf

24. Reaction Intermediates in Oxygen Activation Reactions by Enzymes Containing Carboxylate-Bridged Binuclear Iron Clusters

403

(20)

Boi Hanh Huynh

J. Martin Bollinger, Jr.

Dale E. Edmondson

25. Spectroscopic Studies of O(2) Intermediates in Copper Proteins: Electronic Structure Contributions to Function in Bioinorganic Chemistry

423

(30)

Edward I. Solomon

Amy E. Palmer

Uma M. Sundaram

Timothy E. Machonkin

INDEXES

453

Author Index

453

(1)

Subject Index

454

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Spectroscopic Methods in Bioinorganic Chemistry

9780841235601

0841235600

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