Title New directions in the modeling of organometallic reactions / Agustí Lledós, Gregori Ujaque, editors

Published Cham, Switzerland : Springer, [2020]

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Description 1 online resource (ix, 269 pages) : illustrations (black and white, and colour) Series Topics in organometallic chemistry ; 67 Topics in organometallic chemistry ; 67. Contents What Makes a Good (Computed) Energy Profile?- Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations -- 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 Summary 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). Given the broad interest and extensive application that computational methods have reached within the organometallic community, this new volume will attract the interest of both experimental and computational organometallic chemists Notes Online resource; title from PDF title page (SpringerLink, viewed January 28, 2021) Subject Organometallic chemistry. Chemistry, Physical and theoretical. Computational chemistry. Catalysis. physical chemistry. Computational chemistry Catalysis Chemistry, Physical and theoretical Organometallic chemistry Form Electronic book Author Lledós, Agustí, editor Ujaque, Gregori, editor ISBN 9783030569969 3030569969

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