2 recherche sur le tag 'SPIN CROSSOVER'   

Spin states in biochemistry and inorganic chemistry: influence on structure and reactivity / Swart, Marcel

Public ISBD Titre : Spin states in biochemistry and inorganic chemistry: influence on structure and reactivity Type de document : texte imprimé Auteurs : Swart, Marcel, Auteur ; Costas, Miquel, Auteur Editeur : Chichester : Wiley Année de publication : 2015 Importance : xiii, 448 p. ISBN/ISSN/EAN : 978-1-118-89831-4 Note générale : It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Langues : Anglais (eng) Catégories : Chimie de coordination, Chimie organométallique, Métaux de transition Tags : SPIN CROSSOVER  SPIN EXCHANGE  BIOCHEMISTRY  BIOCHEMISTRY-STRUCTURE  BIOINORGANIC CHEMISTRY  INORGANIC CHEMISTRY Index. décimale : B-D Résumé : Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Note de contenu : "* General Introduction to Spin States * Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States * Ab Initio Wavefunction Approaches to Spin States * Experimental Techniques for Determining Spin States * Molecular Discovery in Spin Crossover * Multiple Spin-State Scenarios in Organometallic Reactivity * Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry * Multiple Spin-State Scenarios in Gas-Phase Reactions * Catalytic Function and Mechanism of Heme and Nonheme Iron(IV)–Oxo Complexes in Nature * Terminal Metal–Oxo Species with Unusual Spin States * Multiple Spin Scenarios in Transition-Metal Complexes Involving Redox Non-Innocent Ligands * Molecular Magnetism * Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective * Environment Effects on Spin States, Properties, and Dynamics from Multi-level QM/MM Studies * High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII–OOH Complexes and Their Correlations to Reactivity * NMR Analysis of Spin Densities * Summary and Outlook". Cote : B-D194 (SdS) Num_Inv : 3494 Localisation : Bibliothèque Spin states in biochemistry and inorganic chemistry: influence on structure and reactivity [texte imprimé] / Swart, Marcel, Auteur ; Costas, Miquel, Auteur . - Chichester : Wiley, 2015 . - xiii, 448 p. ISBN : 978-1-118-89831-4 It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Langues : Anglais (eng) Catégories : Chimie de coordination, Chimie organométallique, Métaux de transition Tags : SPIN CROSSOVER  SPIN EXCHANGE  BIOCHEMISTRY  BIOCHEMISTRY-STRUCTURE  BIOINORGANIC CHEMISTRY  INORGANIC CHEMISTRY Index. décimale : B-D Résumé : Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Note de contenu : "* General Introduction to Spin States * Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States * Ab Initio Wavefunction Approaches to Spin States * Experimental Techniques for Determining Spin States * Molecular Discovery in Spin Crossover * Multiple Spin-State Scenarios in Organometallic Reactivity * Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry * Multiple Spin-State Scenarios in Gas-Phase Reactions * Catalytic Function and Mechanism of Heme and Nonheme Iron(IV)–Oxo Complexes in Nature * Terminal Metal–Oxo Species with Unusual Spin States * Multiple Spin Scenarios in Transition-Metal Complexes Involving Redox Non-Innocent Ligands * Molecular Magnetism * Electronic Structure, Bonding, Spin Coupling, and Energetics of Polynuclear Iron–Sulfur Clusters – A Broken Symmetry Density Functional Theory Perspective * Environment Effects on Spin States, Properties, and Dynamics from Multi-level QM/MM Studies * High-Spin and Low-Spin States in {FeNO}7, FeIV=O, and FeIII–OOH Complexes and Their Correlations to Reactivity * NMR Analysis of Spin Densities * Summary and Outlook". Cote : B-D194 (SdS) Num_Inv : 3494 Localisation : Bibliothèque

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3494	B-D194	Texte imprimé	Bibliothèque	Livre	Disponible

High- and low-valent tris-N-heterocyclic carbene iron complexes / Carola S. Vogel

Public ISBD Titre : High- and low-valent tris-N-heterocyclic carbene iron complexes : a study of molecular and electronic structure Type de document : texte imprimé Auteurs : Carola S. Vogel Editeur : Berlin : Springer Année de publication : 2012 Importance : xviii, 132p. Présentation : 98 illus., 66 illus. in color. ISBN/ISSN/EAN : 978-3-642-27253-0 Langues : Anglais (eng) Catégories : Chimie de coordination, Chimie organométallique, Métaux de transition Tags : CARBENE LIGANDS  HIGH VALENT IRON  IRON NITRIDES  MOSSBAUER SPECTROSCOPY  SPIN CROSSOVER Index. décimale : B-D Résumé : "Carola Vogel’s PhD thesis focuses on the synthesis, and structural and spectroscopic characterization of the first high valent iron nitride complexes. In her interdisciplinary and collaborative research Carola also describes the reactivity studies of a unique iron (V) nitride complex with water. These studies show that quantitative yields of ammonia are given at ambient conditions. High valent iron nitride and oxo species have been proposed as key intermediates in many bio-catalytic transformations, but until now these species have proven exceedingly challenging to isolate and study. Iron complexes in high oxidation states can thus serve as models for iron-containing enzymes to help us understand biological systems or aid our development of more efficient industrial catalysts." Cote : B-D184 (SdS) Num_Inv : 3143 High- and low-valent tris-N-heterocyclic carbene iron complexes : a study of molecular and electronic structure [texte imprimé] / Carola S. Vogel . - Berlin : Springer, 2012 . - xviii, 132p. : 98 illus., 66 illus. in color. ISBN : 978-3-642-27253-0 Langues : Anglais (eng) Catégories : Chimie de coordination, Chimie organométallique, Métaux de transition Tags : CARBENE LIGANDS  HIGH VALENT IRON  IRON NITRIDES  MOSSBAUER SPECTROSCOPY  SPIN CROSSOVER Index. décimale : B-D Résumé : "Carola Vogel’s PhD thesis focuses on the synthesis, and structural and spectroscopic characterization of the first high valent iron nitride complexes. In her interdisciplinary and collaborative research Carola also describes the reactivity studies of a unique iron (V) nitride complex with water. These studies show that quantitative yields of ammonia are given at ambient conditions. High valent iron nitride and oxo species have been proposed as key intermediates in many bio-catalytic transformations, but until now these species have proven exceedingly challenging to isolate and study. Iron complexes in high oxidation states can thus serve as models for iron-containing enzymes to help us understand biological systems or aid our development of more efficient industrial catalysts." Cote : B-D184 (SdS) Num_Inv : 3143

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3143	B-D184	Texte imprimé	Bibliothèque	Livre	Disponible