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000946110 019__ $$a1206401906$$a1223093892$$a1224370184$$a1225562974
000946110 020__ $$a9783030569969$$q(electronic book)
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000946110 24500 $$aNEW DIRECTIONS IN THE MODELING OF ORGANOMETALLIC REACTIONS.
000946110 260__ $$a[S.l.] :$$bSPRINGER,$$c2020.
000946110 300__ $$a1 online resource
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000946110 4901_ $$aTopics in Organometallic Chemistry Ser. ;$$vv.67
000946110 5050_ $$aIntro -- Preface -- Contents -- What Makes a Good (Computed) Energy Profile? -- 1 Introduction -- 2 Reality and Models -- 3 The Challenges -- 4 The Chemical Model -- 4.1 Whatś Inside the Flask? -- 4.1.1 Speciation -- 4.1.2 Counterions and Additives -- 4.2 Conformational Complexity -- 5 The Theoretical Model -- 5.1 Electronic Structure Methodology -- 5.2 Spin-State Energetics -- 5.3 Entropy -- 6 The Solvent: Chemical and Theoretical Model -- 7 Conclusions -- References -- Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations
000946110 5058_ $$a1 Introduction -- 2 Technical Details -- 3 Zinc-Catalyzed Aminofluorination of Alkenes -- 4 Rhodium-Catalyzed Oxyfluorination and Trifluoromethylation of Diazocarbonyl Compounds -- 5 Reactions with N-F and N-SCF3 Reagents -- 6 Conclusions -- References -- Artificial Force-Induced Reaction Method for Systematic Elucidation of Mechanism and Selectivity in Organometallic Reactions -- 1 Introduction -- 2 Theory -- 2.1 Concept of the Artificial Force-Induced Reaction (AFIR) Method -- 2.2 Three Calculation Schemes for the AFIR Method: MC-AFIR, SC-AFIR, and DS-AFIR
000946110 5058_ $$a2.3 Reactivity and Selectivity Based on Chemical Kinetics -- 2.4 Understanding the Entire Reaction Path Network -- 3 Applications of the AFIR Method -- 3.1 Transition State Sampling Using the MC-AFIR Method -- 3.2 Exhaustive Reaction Path Search Using the SC-AFIR Method -- 4 Conclusion -- References -- DFT-Based Microkinetic Simulations: A Bridge Between Experiment and Theory in Synthetic Chemistry -- 1 Introduction -- 2 Identification of Mechanisms: Experimental Tools -- 3 Calculation of DFT Energies: Theoretical Tools -- 4 Running Kinetic Simulations: A Brief Tutorial -- 5 Case Examples
000946110 506__ $$aAccess limited to authorized users.
000946110 520__ $$aThis 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.
000946110 650_0 $$aOrganometallic chemistry.
000946110 650_0 $$aChemistry, Physical and theoretical.
000946110 650_0 $$aCatalysis.
000946110 77608 $$iPrint version: $$z3030569950$$z9783030569952$$w(OCoLC)1176322499
000946110 830_0 $$aTopics in Organometallic Chemistry Ser.
000946110 852__ $$bebk
000946110 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-3-030-56996-9$$zOnline Access$$91397441.1
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