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" Applied theoretical organic chemistry / "
editor, Dean J. Tantillo (University of California, Davis, USA).
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BL
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| Record Number
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856158
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| Title & Author
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Applied theoretical organic chemistry /\ editor, Dean J. Tantillo (University of California, Davis, USA).
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| Publication Statement
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London ;Hackensack, NJ :: World Scientific Publishing Europe Ltd.,, [2018]
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1 online resource
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| ISBN
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1786344092
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: 1786344106
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: 9781786344090
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: 9781786344106
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1786344084
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9781786344083
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| Bibliographies/Indexes
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Includes bibliographical references and index.
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| Contents
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Intro; Contents; Preface; About the Editor; Chapter 1. Modeling Organic Reactions -- General Approaches, Caveats, and Concerns; 1.1 Introduction; 1.1.1 What can the Schrodinger equation do for YOU?; 1.1.2 Putting the Schrodinger equation to work; 1.2 Energy; 1.2.1 Potential energy surfaces and stationary points; 1.2.2 Frequency calculations and fretting about free energy; 1.2.3 Issues with entropy; 1.3 Worrying about solvent even when entropy is not on your mind; 1.3.1 Solvation by implication; 1.3.2 Being explicit; 1.3.3 Beware proton transfers; 1.4 What is a mechanism?
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1.4.1 Time, distance, and synchronicity; 1.4.2 Three particularly troublesome words: Stability, proof, and truth; 1.4.3 A more useful word; 1.4.4 Beware beauty and simplicity; References; Chapter 2. Overview of Computational Methods for Organic Chemists; 2.1 Introduction; 2.2 Ab initio methods; 2.2.1 Hartree-Fock (HF) theory; 2.2.2 Post-HF methods; 2.2.2.1 Møller-Plesset methods; 2.2.2.2 MCSCF and CASSCF; 2.3 Density functional theory; 2.3.1 Ground-state DFT; 2.3.1.1 B3LYP; 2.3.1.2 M06 family of functionals; 2.3.1.3 [omega]B97X-D; 2.3.1.4 PBE0; 2.3.2 Time-dependent DFT; 2.4 Semi-empirical methods
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2.4.1 Extended HMO method; 2.4.2 Neglect of differential overlap methods; 2.4.2.1 MNDO; 2.4.2.2 AM1; 2.4.2.3 PM3, PM6, PM7; 2.4.2.4 RM1; 2.5 The ONIOM approach; 2.6 Basis sets; 2.6.1 Minimal basis sets; 2.6.2 Pople basis sets; 2.6.2.1 3-21G basis set; 2.6.2.2 6-31G and related basis sets; 2.6.2.3 Correlation-consistent basis sets; 2.7 Practical considerations; Acknowledgments; References; Chapter 3. Brief History of Applied Theoretical Organic Chemistry; 3.1 Introduction; 3.2 Historical overview; 3.2.1 Early 1970s: Can quantum chemical computations be trusted?
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3.2.2 Methylene, part 1: Structure of the triplet state; 3.2.3 Methylene, part 2: The singlet-triplet energy gap; 3.3 1970s-1990s: Expanding the scope of computations; 3.3.1 Torquoselectivity; 3.3.2 Cope rearrangement; 3.3.3 SN2 reaction in solution; 3.3.4 Benzyne; 3.4 1990s-today: Quantum computations in the wider organic chemistry community; 3.4.1 NMR; 3.4.2 Organocatalysis; 3.4.3 Dispersion; 3.4.4 Dynamic effects; 3.4.5 Tunneling control; 3.4.6 Designer enzymes; 3.5 Conclusion; References; Chapter 4. Solvation; 4.1 Introduction; 4.1.1 Scope of this chapter
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4.1.2 Occurrence of gas phase vs. solution phase chemistry; 4.1.3 The dimension of the problem; 4.2 Continuum methods; 4.2.1 Solvent as a dielectric continuum; 4.2.2 The Kirkwood-Onsager model; 4.2.3 The Generalized Born model; 4.2.4 The polarizable continuum method; 4.2.5 Conductor-like screening model; 4.2.6 Minnesota solvation models; 4.2.7 Construction of the cavity; 4.2.8 Other contributions to the solvation free energy; 4.2.9 Nonequilibrium properties; 4.3 Discrete and pseudo-discrete methods; 4.3.1 Microsolvation; 4.3.2 Effective fragment potentials
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| Abstract
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"This book provides state-of-the-art information on how studies in applied theoretical organic chemistry are conducted. It highlights the many approaches and tools available to those interested in using computational chemistry to predict and rationalize structures and reactivity of organic molecules. Chapters not only describe theoretical techniques in detail, but also describe recent applications and offer practical advice. Authored by many of the world leaders in the field of applied theoretical chemistry, this book is perfect for both practitioners of computational chemistry and synthetic and mechanistic organic chemists curious about applying computational techniques to their research."--
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| Subject
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Chemistry, Organic.
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| Subject
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Chemistry, Organic.
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| Subject
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SCIENCE-- Chemistry-- Organic.
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| Dewey Classification
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547/.12
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| LC Classification
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QD251.3
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| Added Entry
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Tantillo, Dean J.
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