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Lledos, Agustí.

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New directions in the modeling of organometallic reactions

Record Type:	Electronic resources : Monograph/item
Title/Author:	New directions in the modeling of organometallic reactions/ edited by Agustí Lledos, Gregori Ujaque.
other author:	Lledos, Agustí.
Published:	Cham :Springer International Publishing : : 2020.,
Description:	ix, 269 p. :ill., digital ;24 cm.
[NT 15003449]:	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.
Contained By:	Springer Nature eBook
Subject:	Organometallic chemistry. -
Online resource:	https://doi.org/10.1007/978-3-030-56996-9
ISBN:	9783030569969

New directions in the modeling of organometallic reactions
New directions in the modeling of organometallic reactions[electronic resource] /edited by Agustí Lledos, Gregori Ujaque. - Cham :Springer International Publishing :2020. - ix, 269 p. :ill., digital ;24 cm. - Topics in organometallic chemistry,671436-6002 ;. - Topics in organometallic chemistry ;67..

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.

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.

ISBN: 9783030569969

Standard No.: 10.1007/978-3-030-56996-9doiSubjects--Topical Terms:

517991
Organometallic chemistry.

LC Class. No.: QD411

Dewey Class. No.: 547.05

New directions in the modeling of organometallic reactions
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245 0 0 $a New directions in the modeling of organometallic reactions $h [electronic resource] / $c edited by Agustí Lledos, Gregori Ujaque.
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505 0 $a 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.
520 $a 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.
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