عنوان
پدید آورنده
موضوع
رده
QD251.3
QD251
.
3
کتابخانه
محل استقرار
INTERNATIONAL STANDARD BOOK NUMBER
(Number (ISBN
1786344092
(Number (ISBN
1786344106
(Number (ISBN
9781786344090
(Number (ISBN
9781786344106
Erroneous ISBN
1786344084
Erroneous ISBN
9781786344083
TITLE AND STATEMENT OF RESPONSIBILITY
Title Proper
Applied theoretical organic chemistry /
General Material Designation
[Book]
First Statement of Responsibility
editor, Dean J. Tantillo (University of California, Davis, USA).
.PUBLICATION, DISTRIBUTION, ETC
Place of Publication, Distribution, etc.
Hackensack, NJ :
Name of Publisher, Distributor, etc.
World Scientific Publishing Europe Ltd.,
Date of Publication, Distribution, etc.
[2018]
PHYSICAL DESCRIPTION
Specific Material Designation and Extent of Item
1 online resource
INTERNAL BIBLIOGRAPHIES/INDEXES NOTE
Text of Note
Includes bibliographical references and index.
CONTENTS NOTE
Text of Note
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?
Text of Note
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
Text of Note
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?
Text of Note
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
Text of Note
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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SUMMARY OR ABSTRACT
Text of Note
"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."--
OTHER EDITION IN ANOTHER MEDIUM
Title
Applied theoretical organic chemistry.
International Standard Book Number
9781786344083
TOPICAL NAME USED AS SUBJECT
Chemistry, Organic.
Chemistry, Organic.
SCIENCE-- Chemistry-- Organic.
(SUBJECT CATEGORY (Provisional
SCI-- 013040
DEWEY DECIMAL CLASSIFICATION
Number
547/
.
12
Edition
23
LIBRARY OF CONGRESS CLASSIFICATION
Class number
QD251
.
3
PERSONAL NAME - ALTERNATIVE RESPONSIBILITY
Tantillo, Dean J.
ORIGINATING SOURCE
Date of Transaction
20200823054907.0
Cataloguing Rules (Descriptive Conventions))
pn
ELECTRONIC LOCATION AND ACCESS
Electronic name
مطالعه متن کتاب [Book]
Y
