书籍中心 ☆麦兜☆ 化学吧|华人学术之家|科学研究|学术交流|资源共享

☆麦兜☆ » 书籍中心 - 所有书籍列表 - Physical Chem - General Physical - (Computational Organic Chemistry)

Analytical Chem · Inorganic Chem · Physical Chem · Organic Chem · Polymers and Materials Science · Chemical Biology · Chemical Engineering · Others

General Physical · Catalytical · Electrochemistry · Theory & Comput. · Colloid & Surface

登录后可显示你上传的书籍、积分、金币等信息

Computational Organic Ch ...

The Properties of Solven ...

Handbook of Heterogeneou ...

Introductory Raman Spect ...

Handbook of Applied Surf ...

Advances in Chemical Phy ...

Handbook of Applied Surf ...

Femtochemistry: With the ...

Modern Quantum Chemistry ...

Principles of Fluorescen ...

更多书籍…

Title: Computational Organic Chemistry

Division: General Physical / John Wiley & Son / 英文版

Author/Editor: Steven M. Bachrach Star:

ISBN: 0471713422

Introduce Date: 2007年09月21日13:11 , Release Date: 2007年09月21日14:04

Introducer: roba , Rate: 15/391

Format: pdf(editorial) Download

Appraiser: czyzsu	Grade: +5	Reason: ( 这本书太贵了! )
Appraiser: cpumayer	Grade: +5	Reason: ( 这本书很棒 )
Appraiser: wangfs111	Grade: +5	Reason: ( 这本书很棒 )
Appraiser: skyflyzw	Grade: +5	Reason: ( Excellent book! )
Appraiser: cc136520	Grade: +5	Reason: ( 这本书很棒 )

Check all votes

Description:

Computational Organic Chemistry
Steven M. Bachrach
ISBN: 978-0-471-71342-5
Hardcover
496 pages
July 2007
Wiley List Price: US $110.00

The book provides a survey of examples where computational chemistry served to explicate problems in organic chemistry.

Table of Contents

* Chapter 1. Quantum Mechanics for Organic Chemistry
      o 1.1 Approximations to the Schršdinger Equation — the Hartree Fock Method
            + 1.1.1 Non-Relativistic Mechanics
            + 1.1.2 The Born Oppenheimer Approximation
            + 1.1.3 The One-Electron Wavefunction and the Hartree-Fock Method
            + 1.1.4 Linear Combination of Atomic Orbitals (LCAO) Approximation
            + 1.1.5 Hartree-Fock-Roothaan Procedure
            + 1.1.6 Restricted vs. Unrestricted Wavefunctions
            + 1.1.7 The Variational Principle
            + 1.1.8 Basis Sets
      o 1.2 Electron Correlation — Post-Hartree-Fock Methods
            + 1.2.1 Configuration Interaction (CI)
            + 1.2.2 Size Consistency
            + 1.2.3 Perturbation Theory
            + 1.2.4 Coupled-Cluster Theory
            + 1.2.5 Multi-Configuration SCF (MCSCF) Theory and Complete Active Space SCF (CASSCF) Theory
            + 1.2.6 Composite Energy Methods
      o 1.3 Density Functional Theory (DFT)
            + 1.3.1. The Exchange-Correlation Functionals
      o 1.4 Geometry Optimization
      o 1.5 Population Analysis
            + 1.5.1 Orbital-based Population Methods
            + 1.5.2 Topological Electron Density Analysis
      o 1.6 Computed Spectral Properties
            + 1.6.1 IR spectroscopy
            + 1.6.2 Nuclear Magnetic Resonance
            + 1.6.3 Optical Rotation and Optical Rotatory Dispersion
      o 1.7 References
* Chapter 2. Fundamentals of Organic Chemistry
      o 2.1 Bond Dissociation Enthalpy
            + 2.1.1 Case Studies of BDE
      o 2.2 Acidity
            + 2.2.1 Case Studies of Acidity
      o 2.3 Ring Strain Energy
            + 2.3.1 RSE of Cyclopropane and Cylcobutane
      o 2.4 Aromaticity
            + 2.4.1 Aromatic Stabilization Energy (ASE)
            + 2.4.2 Nucleus-Independent Chemical Shift (NICS)
            + 2.4.3 Case Studies of Aromatic Compounds
      o 2.5 Interview: Professor Paul von RaguŽ Schleyer
      o 2.6 References
* Chapter 3. Pericyclic Reactions
      o 3.1 The Diels-Alder Reaction
            + 3.1.1 The Concerted Reaction of 1,3-Butadiene with Ethylene
            + 3.1.2 The Non-Concerted Reaction of 1,3-Butadiene with Ethylene
            + 3.1.3 Kinetic Isotope Effects and the Nature of the Diels-Alder Transition State
      o 3.2 The Cope Rearrangement
            + 3.2.1 Theoretical Considerations
            + 3.2.2 Computational Results
            + 3.2.3 Chameleons and Centaurs
      o 3.3 The Bergman Cyclization
            + 3.3.1 Theoretical Considerations
            + 3.3.2 Activation and Reaction Energies of the Parent Bergman Cyclization
            + 3.3.3 The cd Criteria and Cyclic Enediynes
            + 3.3.4 Mayers-Saito and Schmittel Cyclization
      o 3.4 Pseudopericyclic Reactions
      o 3.5 Torquoselectivity
      o 3.6 Interview: Professor Weston Thatcher Borden
      o 3.7 References
* Chapter 4. Diradicals and Carbenes
      o 4.1 Methylene
            + 4.1.1 Theoretical Considerations of Methylene
            + 4.1.2 The H-C-H Angle in Triplet Methylene
            + 4.1.3 The Methylene Singlet-Triplet Energy Gap
      o 4.2 Phenylnitrene and Phenylcarbene
            + 4.2.1 The Low-Lying States of Phenylnitrene and Phenylcarbene
            + 4.2.2 Ring Expansion of Phenylnitrene and Phenylcarbene
            + 4.2.3 Substituent Effects on the Rearrangement of Phenylnitrene
      o 4.3 Tetramethyleneethane
            + 4.3.1 Theoretical Considerations of Tetramethyleneethane
            + 4.3.2 Is TME a Ground-State Singlet or Triplet?
      o 4.4 Benzynes
            + 4.4.1 Theoretical Considerations of Benzyne
            + 4.4.2 Relative Energies of the Benzynes
            + 4.4.3 Structure of m-Benzyne
            + 4.4.4 The Singlet-Triplet Gap and Reactivity of the Benzynes
      o 4.5 Intramolecular Addition of Radicals to C-C Double Bonds
            + 4.5.1 Cyclization of Acyl-substituted Hexenyl Radicals
            + 4.5.2 Cyclization of 1,3-Hexadiene-5-yn 1-yl Radical
      o 4.6 Interview: Professor Henry "Fritz" Schaefer
      o 4.7 References
* Chapter 5. Organic Reactions of Anions
      o 5.1 Substitution Reactions
            + 5.1.1 The Gas Phase SN2 Reaction
            + 5.1.2 Nucleophilic Substitution at Heteroatoms
            + 5.1.3 Solvent Effects on SN2 Reactions
      o 5.2 Asymmetric Induction via 1,2-Addition to Carbonyl Compounds
      o 5.3 Asymmetric Organocatalysis of Aldol Reactions
            + 5.3.1 Mechanism of Amine-Catalyzed Intermolecular Aldol Reactions
            + 5.3.2 Mechanism of Proline-Catalyzed Intramolecular Aldol Reactions
            + 5.3.3 Comparison with the Mannich Reaction
            + 5.3.4 Catalysis of the Aldol Reaction in Water
      o 5.4 Interview - Professor Kendall N. Houk
      o 5.5 References
* Chapter 6. Solution-Phase Organic Chemistry
      o 6.1 Computational Approaches to Solvation
            + 6.1.1 Microsolvation
            + 6.1.2 Implicit Solvent Models
            + 6.1.3 Hybrid Solvation Models
      o 6.2 Aqueous Diels-Alder Reactions
      o 6.3 Glucose
            + 6.3.1 Models Compounds: Ethylene Glycol and Glycerol
            + 6.3.2 Solvation Studies of Glucose
      o 6.4 Nucleic Acids
            + 6.4.1 Nucleic Acid Bases
            + 6.4.2 Base Pairs
      o 6.5 Interview: Professor Christopher J. Cramer
      o 6.6 References
* Chapter 7. Organic Reaction Dynamics
      o 7.1 A Brief Introduction to Molecular Dynamics Trajectory Computations
            + 7.1.1 Integrating the Equations of Motion
            + 7.1.2 Selecting the PES
            + 7.1.3 Initial Conditions
      o 7.2 Statistical Kinetic Theories
      o 7.3 Examples of Organic Reactions with Non-statistical Dynamics
            + 7.3.1 [1,3]-Sigmatropic rearrangement of bicyclo[3.2.0]hex-2-ene
            + 7.3.2 Life in the Caldera: Concerted vs. Diradical Mechanisms
            + 7.3.3 Entrance into Intermediates from Above
            + 7.3.4 Avoiding Local Minima
            + 7.3.5 Crossing Ridges: One TS, Two Products
            + 7.3.6 Stepwise Reaction on a Concerted Surface
      o 7.4 Conclusions
      o 7.5 Interview: Professor Daniel Singleton
      o 7.6 References

http://as.wiley.com/WileyCDA/WileyTitle/productCd-0471713422.html

Paper_Show

Photo_Show