Search results for: Edward I. Solomon

Items from 1 to 20 out of 258 results

article

Millisecond timescale reactions observed via X‐ray spectroscopy in a 3D microfabricated fused silica mixer. Corrigendum

Diego A. Huyke, Ashwin Ramachandran, Oscar Ramirez-Neri, Jose A. Guerrero-Cruz, more

Journal of Synchrotron Radiation > 29 > 3 > 930 - 930

A figure in the article by Huyke et al.[(2021), J. Synchrotron Rad.28, 1100–1113] is corrected.

article

Millisecond timescale reactions observed via X‐ray spectroscopy in a 3D microfabricated fused silica mixer

Diego A. Huyke, Ashwin Ramachandran, Oscar Ramirez-Neri, Jose A. Guerrero-Cruz, more

Journal of Synchrotron Radiation > 28 > 4 > 1100 - 1113

Determination of electronic structures during chemical reactions remains challenging in studies which involve reactions in the millisecond timescale, toxic chemicals, and/or anaerobic conditions. In this study, a three‐dimensionally (3D) microfabricated microfluidic mixer platform that is compatible with time‐resolved X‐ray absorption and emission spectroscopy (XAS and XES, respectively) is presented...

article

Ferric Heme Superoxide Reductive Transformations to Ferric Heme (Hydro)Peroxide Species: Spectroscopic Characterization and Thermodynamic Implications for H‐Atom Transfer (HAT)

Hyun Kim, Patrick J. Rogler, Savita K. Sharma, Andrew W. Schaefer, more

Angewandte Chemie International Edition > 60 > 11 > 5907 - 5912

A new end‐on low‐spin ferric heme peroxide, [(P^Im)Fe^III−(O₂²⁻)]⁻ (P^Im‐P), and subsequently formed hydroperoxide species, [(P^Im)Fe^III−(OOH)] (P^Im‐HP) are generated utilizing the iron‐porphyrinate P^Im with its tethered axial base imidazolyl group. Measured thermodynamic parameters, the ferric heme superoxide [(P^Im)Fe^III−(O₂^⋅−)] (P^Im‐S) reduction potential (E°′) and the P^Im‐HP pK_a value, lead to the...

article

Ferric Heme Superoxide Reductive Transformations to Ferric Heme (Hydro)Peroxide Species: Spectroscopic Characterization and Thermodynamic Implications for H‐Atom Transfer (HAT)

Hyun Kim, Patrick J. Rogler, Savita K. Sharma, Andrew W. Schaefer, more

Angewandte Chemie > 133 > 11 > 5972 - 5977

article

Impact of Intramolecular Hydrogen Bonding on the Reactivity of Cupric Superoxide Complexes with O−H and C−H Substrates

Daniel E. Diaz, David A. Quist, Austin E. Herzog, Andrew W. Schaefer, more

Angewandte Chemie International Edition > 58 > 49 > 17572 - 17576

The dioxygen reactivity of a series of TMPA‐based copper(I) complexes (TMPA=tris(2‐pyridylmethyl)amine), with and without secondary‐coordination‐sphere hydrogen‐bonding moieties, was studied at −135 °C in 2‐methyltetrahydrofuran (MeTHF). Kinetic stabilization of the H‐bonded [(

^{(X_{1}) (X_{2})}

TMPA)Cu^II(O₂^.−)]⁺ cupric superoxide species was achieved, and they were characterized by resonance Raman (rR) spectroscopy...

article

Impact of Intramolecular Hydrogen Bonding on the Reactivity of Cupric Superoxide Complexes with O−H and C−H Substrates

Daniel E. Diaz, David A. Quist, Austin E. Herzog, Andrew W. Schaefer, more

Angewandte Chemie > 131 > 49 > 17736 - 17740

^{(X_{1}) (X_{2})}

TMPA)Cu^II(O₂^.−)]⁺ cupric superoxide species was achieved, and they were characterized by resonance Raman (rR) spectroscopy...

article

Oxidation of Naphthalene with a Manganese(IV) Bis(hydroxo) Complex in the Presence of Acid

Donghyun Jeong, James J. Yan, Hyeonju Noh, Britt Hedman, more

Angewandte Chemie > 130 > 26 > 7890 - 7894

Naphthalene oxidation with metal–oxygen intermediates is a difficult reaction in environmental and biological chemistry. Herein, we report that a Mn^IV bis(hydroxo) complex, which was fully characterized by various physicochemical methods, such as ESI‐MS, UV/Vis, and EPR analysis, X‐ray diffraction, and XAS, can be employed for the oxidation of naphthalene in the presence of acid to afford 1,4‐naphthoquinone...

article

Oxidation of Naphthalene with a Manganese(IV) Bis(hydroxo) Complex in the Presence of Acid

Donghyun Jeong, James J. Yan, Hyeonju Noh, Britt Hedman, more

Angewandte Chemie International Edition > 57 > 26 > 7764 - 7768

article

K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

Michael L. Baker, Michael W. Mara, James J. Yan, Keith O. Hodgson, more

Coordination Chemistry Reviews > 2017 > 345 > C > 182-208

Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic...

chapter

Active sites in copper proteins an electronic structure overview

Edward I. Solomon, Kevin W. Penfield, Dean E. Wilcox

Structure and Bonding > Copper, Molybdenum, and Vanadium in Biological Systems > 1-57

A detailed picture of the unique electronic structure of active sites in copper proteins is essential to our understanding of their biological functions. This has been achieved through a combination of complementary spectroscopic techniques, chemical perturbations, and parallel studies on copper complexes which serve as spectral analogues. These studies provide a basis for the generation of a “spectroscopically...

article

Dioxygen Activation by a Macrocyclic Copper Complex Leads to a Cu₂O₂ Core with Unexpected Structure and Reactivity

Isaac Garcia‐Bosch, Ryan E. Cowley, Daniel E. Díaz, Maxime A. Siegler, more

Chemistry – A European Journal > 22 > 15 > 5133 - 5137

We report the Cu^I/O₂ chemistry of complexes derived from the macrocylic ligands 14‐TMC (1,4,8,11‐tetramethyl‐1,4,8,11‐tetraazacyclotetradecane) and 12‐TMC (1,4,7,10‐tetramethyl‐1,4,7,10‐tetraazacyclododecane). While [(14‐TMC)Cu^I]⁺ is unreactive towards dioxygen, the smaller analog [(12‐TMC)Cu^I(CH₃CN)]⁺ reacts with O₂ to give a side‐on bound peroxo‐dicopper(II) species (^SP), confirmed by spectroscopic...

chapter

Unique Spectroscopic Features and Electronic Structures of Copper Proteins: Relation to Reactivity

Jungjoo Yoon, Edward I. Solomon

Biological Magnetic Resonance > High Resolution EPR > Nickel and Copper Enzymes > 471-504

Copper active sites play a major role in a wide range of biological processes. These include long-range electron transfer, binding, activation, and two-/four-electron reduction of dioxygen, and two-electron reduction of nitrous oxide. Traditionally, copper sites have been classified into three types based on their EPR features: the type 1 “blue,” the type 2 “normal,” and the type 3 “coupled binuclear”...

article

Structure/function correlations over binuclear non-heme iron active sites

Edward I. Solomon, Kiyoung Park

JBIC Journal of Biological Inorganic Chemistry > 2016 > 21 > 5-6 > 575-588

Binuclear non-heme iron enzymes activate O₂ to perform diverse chemistries. Three different structural mechanisms of O₂ binding to a coupled binuclear iron site have been identified utilizing variable-temperature, variable-field magnetic circular dichroism spectroscopy (VTVH MCD). For the μ-OH-bridged Fe(II)₂ site in hemerythrin, O₂ binds terminally to a five-coordinate Fe(II) center as hydroperoxide...

chapter

High‐Spin and Low‐Spin States in {FeNO}7, FeIV=O, and FeIII–OOH Complexes and Their Correlations to Reactivity

Edward I. Solomon, Kyle D. Sutherlin, Martin Srnec

Spin States in Biochemistry and Inorganic Chemistry > 369 - 407

This chapter presents a detailed discussion of high‐spin and low‐spin states in (FeNO)⁷ (S = 3/2, 1/2), Fe^IV=O (S = 2, 1), and Fe^IIIOOH (S = 5/2, 1/2) complexes, their frontier molecular orbitals (FMOs, that is, low‐lying unoccupied molecular orbitals (MOs) with proper orbital character and orientation for attack on substrate), and their contributions to reactivity in model and enzyme systems. Five‐coordinate...

chapter

Molecular Properties and Reaction Mechanism of Multicopper Oxidases Related to Their Use in Biofuel Cells

Edward I. Solomon, Christian H. Kjaergaard, David E. Heppner

Electrochemical Processes in Biological Systems > 169 - 212

The multicopper oxidases (MCOs) are a ubiquitous family of proteins that carry out four single‐electron oxidations of substrates coupled to the four‐electron reduction of dioxygen to water. The combination of solution and electrochemical experiments has the potential to enhance our understanding of the MCOs in general and for biofuel cell applications in particular. Ambiguous redox peaks observed...

article

Electron transfer and reaction mechanism of laccases

Stephen M. Jones, Edward I. Solomon

Cellular and Molecular Life Sciences > 2015 > 72 > 5 > 869-883

Laccases are part of the family of multicopper oxidases (MCOs), which couple the oxidation of substrates to the four electron reduction of O₂ to H₂O. MCOs contain a minimum of four Cu’s divided into Type 1 (T1), Type 2 (T2), and binuclear Type 3 (T3) Cu sites that are distinguished based on unique spectroscopic features. Substrate oxidation occurs near the T1, and electrons are transferred approximately...

article

Observation of a Cu^II₂(μ‐1,2‐peroxo)/Cu^III₂(μ‐oxo)₂ Equilibrium and its Implications for Copper–Dioxygen Reactivity

Matthew T. Kieber‐Emmons, Jake W. Ginsbach, Patrick K. Wick, Heather R. Lucas, more

Angewandte Chemie > 126 > 19 > 5035 - 5039

Synthesis of small‐molecule Cu₂O₂ adducts has provided insight into the related biological systems and their reactivity patterns including the interconversion of the Cu^II₂(μ‐η²:η²‐peroxo) and Cu^III₂(μ‐oxo)₂ isomers. In this study, absorption spectroscopy, kinetics, and resonance Raman data show that the oxygenated product of [(BQPA)Cu^I]⁺ initially yields an “end‐on peroxo” species, that subsequently...

article

Observation of a Cu^II₂(μ‐1,2‐peroxo)/Cu^III₂(μ‐oxo)₂ Equilibrium and its Implications for Copper–Dioxygen Reactivity

Matthew T. Kieber‐Emmons, Jake W. Ginsbach, Patrick K. Wick, Heather R. Lucas, more

Angewandte Chemie International Edition > 53 > 19 > 4935 - 4939

article

Nuclear Resonance Vibrational Spectroscopy and DFT study of Peroxo‐Bridged Biferric Complexes: Structural Insight into Peroxo Intermediates of Binuclear Non‐heme Iron Enzymes

Kiyoung Park, Tomohiro Tsugawa, Hideki Furutachi, Yeonju Kwak, more

Angewandte Chemie > 125 > 4 > 1332 - 1336

Niederfrequente Schwingungsmodi von Peroxo‐verbrückten zweikernigen High‐Spin‐Eisenkomplexen wurden mit Kernresonanz‐Schwingungsspektroskopie (NRVS; siehe Bild, PVDOS=partielle Schwingungszustandsdichte) gemessen und mithilfe von DFT‐Rechnungen zugewiesen. Korrelationen zwischen den spektralen Merkmalen und der Struktur Peroxo‐verbrückter Kerne bilden eine Basis für die Strukturaufklärung von Enzym‐Peroxo‐Intermediaten.

article

Nuclear Resonance Vibrational Spectroscopy and DFT study of Peroxo‐Bridged Biferric Complexes: Structural Insight into Peroxo Intermediates of Binuclear Non‐heme Iron Enzymes

Kiyoung Park, Tomohiro Tsugawa, Hideki Furutachi, Yeonju Kwak, more

Angewandte Chemie International Edition > 52 > 4 > 1294 - 1298

Low‐frequency vibrational modes of peroxo‐bridged high‐spin biferric complexes have been observed using nuclear resonance vibrational spectroscopy (NRVS; see picture, PVDOS=partial vibrational density‐of‐states) and assigned using DFT calculations. Correlations between the spectral features and the structure of peroxo‐bridged cores form a basis for structural elucidation of enzyme–peroxo intermediates.

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Search results for: Edward I. Solomon

Millisecond timescale reactions observed via X‐ray spectroscopy in a 3D microfabricated fused silica mixer. Corrigendum

Millisecond timescale reactions observed via X‐ray spectroscopy in a 3D microfabricated fused silica mixer

Ferric Heme Superoxide Reductive Transformations to Ferric Heme (Hydro)Peroxide Species: Spectroscopic Characterization and Thermodynamic Implications for H‐Atom Transfer (HAT)

Ferric Heme Superoxide Reductive Transformations to Ferric Heme (Hydro)Peroxide Species: Spectroscopic Characterization and Thermodynamic Implications for H‐Atom Transfer (HAT)

Impact of Intramolecular Hydrogen Bonding on the Reactivity of Cupric Superoxide Complexes with O−H and C−H Substrates

Impact of Intramolecular Hydrogen Bonding on the Reactivity of Cupric Superoxide Complexes with O−H and C−H Substrates

Oxidation of Naphthalene with a Manganese(IV) Bis(hydroxo) Complex in the Presence of Acid

Oxidation of Naphthalene with a Manganese(IV) Bis(hydroxo) Complex in the Presence of Acid

K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites

Active sites in copper proteins an electronic structure overview

Dioxygen Activation by a Macrocyclic Copper Complex Leads to a Cu₂O₂ Core with Unexpected Structure and Reactivity

Unique Spectroscopic Features and Electronic Structures of Copper Proteins: Relation to Reactivity

Structure/function correlations over binuclear non-heme iron active sites

High‐Spin and Low‐Spin States in {FeNO}7, FeIV=O, and FeIII–OOH Complexes and Their Correlations to Reactivity

Molecular Properties and Reaction Mechanism of Multicopper Oxidases Related to Their Use in Biofuel Cells

Electron transfer and reaction mechanism of laccases

Observation of a Cu^II₂(μ‐1,2‐peroxo)/Cu^III₂(μ‐oxo)₂ Equilibrium and its Implications for Copper–Dioxygen Reactivity

Observation of a Cu^II₂(μ‐1,2‐peroxo)/Cu^III₂(μ‐oxo)₂ Equilibrium and its Implications for Copper–Dioxygen Reactivity

Nuclear Resonance Vibrational Spectroscopy and DFT study of Peroxo‐Bridged Biferric Complexes: Structural Insight into Peroxo Intermediates of Binuclear Non‐heme Iron Enzymes

Nuclear Resonance Vibrational Spectroscopy and DFT study of Peroxo‐Bridged Biferric Complexes: Structural Insight into Peroxo Intermediates of Binuclear Non‐heme Iron Enzymes

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