Topics in Organometallic Chemistry. Vol.67 : New directions in the modelling of organometallic reactions / Lledos, Agusti

Public ISBD Titre : Topics in Organometallic Chemistry. Vol.67 : New directions in the modelling of organometallic reactions Type de document : texte imprimé Auteurs : Lledos, Agusti, Éditeur scientifique ; Ujaque, Gregori, Éditeur scientifique Editeur : Berlin, Heidelberg : Springer Année de publication : 2020 Collection : Topics in Organometallic Chemistry, ISSN 1436-6002 num. 67 Importance : vii, 269 p. ISBN/ISSN/EAN : 978-3-030-56995-2 Note générale : The series Topics in Organometallic Chemistry presents critical overviews of research results in organometallic chemistry. As our understanding of organometallic structure, properties and mechanisms increases, new ways are opened for the design of organometallic compounds and reactions tailored to the needs of such diverse areas as organic synthesis, medical research, biology and materials science. Thus the scope of coverage includes a broad range of topics of pure and applied organometallic chemistry, where new breakthroughs are being achieved that are of significance to a larger scientific audience. The individual volumes of Topics in Organometallic Chemistry are thematic. Review articles are generally invited by the volume editors. All chapters from Topics in Organometallic Chemistry are published OnlineFirst with an individual DOI. In references, Topics in Organometallic Chemistry is abbreviated as Top Organomet Chem and cited as a journal. Langues : Anglais (eng) Index. décimale : EXCLU Ouvrages interdits de prêt Résumé : This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Note de contenu : "* What Makes a Good (Computed) Energy Profile? * Mechanisms of Metal-Catalyzed Electrophilic F/CF * Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions * DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry * A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry * Computational Modeling of Selected Photoactivated Processes * Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches * Dealing with Spin States in Computational Organometallic Catalysis * Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)". Cote : EXCLU (SdL) Num_Inv : 3610 Localisation : LCC (SdL) Topics in Organometallic Chemistry. Vol.67 : New directions in the modelling of organometallic reactions [texte imprimé] / Lledos, Agusti, Éditeur scientifique ; Ujaque, Gregori, Éditeur scientifique . - Berlin, Heidelberg : Springer, 2020 . - vii, 269 p.. - (Topics in Organometallic Chemistry, ISSN 1436-6002; 67) . ISBN : 978-3-030-56995-2 The series Topics in Organometallic Chemistry presents critical overviews of research results in organometallic chemistry. As our understanding of organometallic structure, properties and mechanisms increases, new ways are opened for the design of organometallic compounds and reactions tailored to the needs of such diverse areas as organic synthesis, medical research, biology and materials science. Thus the scope of coverage includes a broad range of topics of pure and applied organometallic chemistry, where new breakthroughs are being achieved that are of significance to a larger scientific audience. The individual volumes of Topics in Organometallic Chemistry are thematic. Review articles are generally invited by the volume editors. All chapters from Topics in Organometallic Chemistry are published OnlineFirst with an individual DOI. In references, Topics in Organometallic Chemistry is abbreviated as Top Organomet Chem and cited as a journal. Langues : Anglais (eng) Index. décimale : EXCLU Ouvrages interdits de prêt Résumé : This book focuses on the computational modeling of organometallic reactivity. In recent years, computational methods, particularly those based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists’ methods. Nowadays, energy profiles of multistep processes are routinely calculated, and detailed mechanistic pictures of the reactions arise from these calculations. This type of analysis is increasingly performed even by experimentalists themselves. The volume aims to connect established computational organometallics with the more recent theoretical and methodological developments applied to this field. This would allow broadening of the simulation scope toward emergent organometallic areas (as ligand design or photoactivated processes), to narrow the gap between calculations and experiments (microkinetic models) and even to discover new reactions (automated methods). Note de contenu : "* What Makes a Good (Computed) Energy Profile? * Mechanisms of Metal-Catalyzed Electrophilic F/CF * Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions * DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry * A Quantitative Approach to Understanding Reactivity in Organometallic Chemistry * Computational Modeling of Selected Photoactivated Processes * Ligand Design for Asymmetric Catalysis: Combining Mechanistic and Chemoinformatics Approaches * Dealing with Spin States in Computational Organometallic Catalysis * Characterizing the Metal–Ligand Bond Strength via Vibrational Spectroscopy: The Metal–Ligand Electronic Parameter (MLEP)". Cote : EXCLU (SdL) Num_Inv : 3610 Localisation : LCC (SdL)

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3610	EXCLU	Texte imprimé	Bibliothèque	Livre	Consultation sur place Exclu du prêt

---

1 (1 - 1 / 1) Par page : 25 50 100 200