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各类质子的化学位移

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2007-8-8 20:15

我们可以以化学为主线涉及到交叉学科啊，让大家一起动起来。

电骡上有，如果感兴趣飞我，我上传空间
Spectrometric Identification of Organic Compunds, Silverstein, 7th Ed - 2005
Understanding NMR Spectroscopy, James Keeler, wiley
Roger S. Macomber - Introduction to NMR Spectroscopy
Breitmaier - Structure Elucidation by NMR In Organic Chemistry - A Practical Guide

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good point,
any people have a E-copy of this book?

very good!

NMR Spectroscopy Explained: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology
Neil E. Jacobsen
ISBN: 978-0-471-73096-5
Hardcover
688 pages
August 2007
Wiley List Price:  US $125.00

NMR Spectroscopy Explained : Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology provides a fresh, practical guide to NMR for both students and practitioners, in a clearly written and non-mathematical format. It gives the reader an intermediate level theoretical basis for understanding laboratory applications, developing concepts gradually within the context of examples and useful experiments.
Introduces students to modern NMR as applied to analysis of organic compounds.
Presents material in a clear, conversational style that is appealing to students.
Contains comprehensive coverage of how NMR experiments actually work.
Combines basic ideas with practical implementation of the spectrometer.
Provides an intermediate level theoretical basis for understanding laboratory experiments.
Develops concepts gradually within the context of examples and useful experiments.
Introduces the product operator formalism after introducing the simpler (but limited) vector model.
Preface.
Acknowledgments.
1 Fundamentalsof NMR Spectroscopy in Liquids.
1.1 Introduction to NMR Spectroscopy.
1.2 Examples: NMR Spectroscopy of Oligosaccharides and Terpenoids.
1.3 Typical Values of Chemical Shifts and Coupling Constants.
1.4 Fundamental Concepts of NMR Spectroscopy.
2 Interpretation of Proton (1H) NMR Spectra.
2.1 Assignment.
2.2 Effect of Bo Field Strength on the Spectrum.
2.3 First-Order Splitting Patterns.
2.4 The Use of 1H–1H Coupling Constants to Determine Stereochemistry and Conformation.
2.5 Symmetry and Chirality in NMR.
2.6 The Origin of the Chemical Shift.
2.7 J Coupling to Other NMR-Active Nuclei.
2.8 Non-First-Order Splitting Patterns: Strong Coupling.
2.9 Magnetic Equivalence.
3 NMR Hardware and Software.
3.1 Sample Preparation.
3.2 Sample Insertion.
3.3 The Deuterium Lock Feedback Loop.
3.4 The Shim System.
3.5 Tuning and Matching the Probe.
3.6 NMR Data Acquisition and Acquisition Parameters.
3.7 Noise and Dynamic Range.
3.8 Special Topic: Oversampling and Digital Filtering.
3.9 NMR Data Processing—Overview.
3.10 The Fourier Transform.
3.11 Data Manipulation Before the Fourier Transform.
3.12 Data Manipulation After the Fourier Transform.
4 Carbon-13 (13C) NMR Spectroscopy.
4.1 Sensitivity of 13C.
4.2 Splitting of 13C Signals.
4.3 Decoupling.
4.4 Heteronuclear Decoupling: 1H Decoupled 13C Spectra.
4.5 Decoupling Hardware.
4.6 Decoupling Software: Parameters.
4.7 The Nuclear Overhauser Effect (NOE).
4.8 Heteronuclear Decoupler Modes.
5 NMR Relaxation—Inversion-Recovery and the Nuclear Overhauser Effect (NOE).
5.1 The Vector Model.
5.2 One Spin in a Magnetic Field.
5.3 A Large Population of Identical Spins: Net Magnetization.
5.4 Coherence: Net Magnetization in the x–y Plane.
5.5 Relaxation.
5.6 Summary of the Vector Model.
5.7 Molecular Tumbling and NMR Relaxation.
5.8 Inversion-Recovery: Measurement of T1 Values.
5.9 Continuous-Wave Low-Power Irradiation of One Resonance.
5.10 Homonuclear Decoupling.
5.11 Presaturation of Solvent Resonance.
5.12 The Homonuclear Nuclear Overhauser Effect (NOE).
5.13 Summary of the Nuclear Overhauser Effect.
6 The Spin Echo and the Attached Proton Test (APT).
6.1 The Rotating Frame of Reference.
6.2 The Radio Frequency (RF) Pulse.
6.3 The Effect of RF Pulses.
6.4 Quadrature Detection, Phase Cycling, and the Receiver Phase.
6.5 Chemical Shift Evolution.
6.6 Scalar (J) Coupling Evolution.
6.7 Examples of J-coupling and Chemical Shift Evolution.
6.8 The Attached Proton Test (APT).
6.9 The Spin Echo.
6.10 The Heteronuclear Spin Echo: Controlling J-Coupling Evolution and Chemical Shift Evolution.
7 Coherence Transfer: INEPT and DEPT.
7.1 Net Magnetization.
7.2 Magnetization Transfer.
7.3 The Product Operator Formalism: Introduction.
7.4 Single Spin Product Operators: Chemical Shift Evolution.
7.5 Two-Spin Operators: J-coupling Evolution and Antiphase Coherence.
7.6 The Effect of RF Pulses on Product Operators.
7.7 INEPT and the Transfer of Magnetization from 1H to 13C.
7.8 Selective Population Transfer (SPT) as a Way of Understanding INEPT Coherence Transfer.
7.9 Phase Cycling in INEPT.
7.10 Intermediate States in Coherence Transfer.
7.11 Zero- and Double-Quantum Operators.
7.12 Summary of Two-Spin Operators.
7.13 Refocused INEPT: Adding Spectral Editing.
7.14 DEPT: Distortionless Enhancement by Polarization Transfer.
7.15 Product Operator Analysis of the DEPT Experiment.
8 Shaped Pulses, Pulsed Field Gradients, and Spin Locks: Selective 1D NOE and 1D TOCSY.
8.1 Introducing Three New Pulse Sequence Tools.
8.2 The Effect of Off-Resonance Pulses on Net Magnetization.
8.3 The Excitation Profile for Rectangular Pulses.
8.4 Selective Pulses and Shaped Pulses.
8.5 Pulsed Field Gradients.
8.6 Combining Shaped Pulses and Pulsed Field Gradients: "Excitation Sculpting."
8.7 Coherence Order: Using Gradients to Select a Coherence Pathway.
8.8 Practical Aspects of Pulsed Field Gradients and Shaped Pulses.
8.9 1D Transient NOE using DPFGSE.
8.10 The Spin Lock.
8.11 Selective 1D ROESY and 1D TOCSY.
8.12 Selective 1D TOCSY using DPFGSE.
8.13 RF Power Levels for Shaped Pulses and Spin Locks.
9 Two-Dimensional NMR Spectroscopy: HETCOR, COSY, and TOCSY.
9.1 Introduction to Two-Dimensional NMR.
9.2 HETCOR: A 2D Experiment Created from the 1D INEPT Experiment.
9.3 A General Overview of 2D NMR Experiments.
9.4 2D Correlation Spectroscopy (COSY).
9.5 Understanding COSY with Product Operators.
9.6 2D TOCSY (Total Correlation Spectroscopy).
9.7 Data Sampling in t1 and the 2D Spectral Window.
10 Advanced NMR Theory: NOESY and DQF-COSY.
10.1 Spin Kinetics: Derivation of the Rate Equation for Cross-Relaxation.
10.2 Dynamic Processes and Chemical Exchange in NMR.
10.3 2D NOESY and 2D ROESY.
10.4 Expanding Our View of Coherence: Quantum Mechanics and Spherical Operators.
10.5 Double-Quantum Filtered COSY (DQF-COSY).
10.6 Coherence Pathway Selection in NMR Experiments.
10.7 The Density Matrix Representation of Spin States.
10.8 The Hamiltonian Matrix: Strong Coupling and Ideal Isotropic (TOCSY) Mixing.
11 Inverse Heteronuclear 2D Experiments: HSQC, HMQC, and HMBC.
11.1 Inverse Experiments: 1H Observe with 13C Decoupling.
11.2 General Appearance of Inverse 2D Spectra.
11.3 Examples of One-Bond Inverse Correlation (HMQC and HSQC) Without 13C Decoupling.
11.4 Examples of Edited, 13C-Decoupled HSQC Spectra.
11.5 Examples of HMBC Spectra.
11.6 Structure Determination Using HSQC and HMBC.
11.7 Understanding the HSQC Pulse Sequence.
11.8 Understanding the HMQC Pulse Sequence.
11.9 Understanding the Heteronuclear Multiple-Bond Correlation (HMBC) Pulse Sequence.
11.10 Structure Determination by NMR—An Example.
12 Biological NMR Spectroscopy.
12.1 Applications of NMR in Biology.
12.2 Size Limitations in Solution-State NMR.
12.3 Hardware Requirements for Biological NMR.
12.4 Sample Preparation and Water Suppression.
12.5 1H Chemical Shifts of Peptides and Proteins.
12.6 NOE Interactions Between One Residue and the Next Residue in the Sequence.
12.7 Sequence-Specific Assignment Using Homonuclear 2D Spectra.
12.8 Medium and Long-Range NOE Correlations.
12.9 Calculation of 3D Structure Using NMR Restraints.
12.10 15N-Labeling and 3D NMR.
12.11 Three-Dimensional NMR Pulse Sequences: 3D HSQC–TOCSY and 3D TOCSY–HSQC.
12.12 Triple-Resonance NMR on Doubly-Labeled (15N, 13C) Proteins.
12.13 New Techniques for Protein NMR: Residual Dipolar Couplings and Transverse Relaxation Optimized Spectroscopy (TROSY).
Appendix A: A Pictorial Key to NMR SpinStates.
Appendix B: A Survey of Two-Dimensional NMR Experiments.
Index.
http://as.wiley.com/WileyCDA/WileyTitle/productCd-0471730963,descCd-tableOfContents.html

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ISBN: 0444527826


By
Ivan Oliveira, Centro Brasileiro De Pesquisas Fisicas, Rio De Janeiro, Brazil
Roberto Sarthour Jr., Centro Brasileiro De Pesquisas Fisicas, Rio de Janeiro, Brazil
Tito Bonagamba, Sao Paulo State University At Sao Carlos, Physics and Computing Science Department Sao Paulo, Brazil
Eduardo Azevedo, Sao Paulo State University at Sao Carlos, Physics and Computing Science Department, Sao Paulo, Brazil
Jair C. C. Freitas, Federal Universitty of Espirito Santo, Brazil

Description
Quantum Computation and Quantum Information (QIP) deals with the identification and use of quantum resources for information processing. This includes three main branches of investigation: quantum algorithm design, quantum simulation and quantum communication, including quantum cryptography. Along the past few years, QIP has become one of the most active area of research in both, theoretical and experimental physics, attracting students and researchers fascinated, not only by the potential practical applications of quantum computers, but also by the possibility of studying fundamental physics at the deepest level of quantum phenomena.NMR Quantum Computation and Quantum Information Processing describes the fundamentals of NMR QIP, and the main developments which can lead to a large-scale quantum processor.
The text starts with a general chapter on the interesting topic of the physics of computation. The very first ideas which sparkled the development of QIP came from basic considerations of the physical processes underlying computational actions. In Chapter 2 it is made an introduction to NMR, including the hardware and other experimental aspects of the technique. In Chapter 3 we revise the fundamentals of Quantum Computation and Quantum Information. The chapter is very much based on the extraordinary book of Michael A. Nielsen and Isaac L. Chuang, with an upgrade containing some of the latest developments, such as QIP in phase space, and telecloning. Chapter 4 describes how NMR generates quantum logic gates from radiofrequency pulses, upon which quantum protocols are built. It also describes the important technique of Quantum State Tomography for both, quadrupole and spin 1/2 nuclei. Chapter 5 describes some of the main experiments of quantum algorithm implementation by NMR, quantum simulation and QIP in phase space. The important issue of entanglement in NMR QIP experiments is discussed in Chapter 6. This has been a particularly exciting topic in the literature. The chapter contains a discussion on the theoretical aspects of NMR entanglement, as well as some of the main experiments where this phenomenon is reported. Finally, Chapter 7 is an attempt to address the future of NMR QIP, based in very recent developments in nanofabrication and single-spin detection experiments. Each chapter is followed by a number of problems and solutions.

Audience
For senior undergraduate students and graduates. It can also be used as a reference book in advanced quantum mechanics courses and will be useful as a reference for research in the area of QIP, and other correlated areas.

Contents


1. Physics, Information and Computation
1.1 Turing machines, logic gates and computers
1.2 Knowledge, statistics and thermodynamics
1.3 Reversible versus irreversible computation
1.4 Landauer's Principle and the Maxwell demon
1.5 Natural phenomena as computing processes: the physical limits of computation
1.6 The Moore's law: quantum computation

2. Nuclear Magnetic Resonance: Basics
2.1 General principles
2.2 Interaction with static magnetic fields
2.3 Interaction with a radiofrequency field - the resonance phenomenon
2.4 Relaxation phenomena
2.5 Density matrix formalism: populations, coherences, and NMR observables
2.6 NMR of non-interacting spins ½
2.7 Nuclear spin interactions
2.8 NMR of two coupled spins ½
2.9 NMR of quadrupolar nuclei
2.10 Density matrix approach to nuclear spin relaxation
2.11 Solid-state NMR
2.12 The experimental setup
2.13 Applications of NMR in science and technology

3. Fundamentals of Quantum Computation and Quantum Information
3.1 Historical development
3.2 The postulates of quantum mechanics
3.3 Classical and quantum bits
3.4 The computational basis and quantum logic gates
3.5 Quantum circuits
3.6 Quantum state tomography
3.7 Entanglement and its applications
3.8 Quantum algorithms
3.9 Quantum simulations
3.10 Quantum information in phase space
3.11 Telecloning

4. Introduction to NMR Quantum Computing
4.1 The NMR qubits
4.2 Quantum logic gates generated by radiofrequency pulses
4.3 Production of pseudo-pure states
4.4 Reconstruction of density matrices in NMR quantum computing: Quantum State Tomography
4.5 Monitoring quantum logic operations by Quantum State Tomography
4.6 Evolution of Bloch vectors and other quantities obtained by tomographed density matrices
4.7 The relaxation problem and source of errors in NMR-QC

5. Implementation of Quantum Algorithms by NMR
5.1 Numerical simulation of NMR spectra and density matrix calculation along an algorithm implementation
5.2 NMR implementation of Deutsch and Deutsch-Josza algorithms
5.3 Grover search tested by NMR
5.4 Quantum Fourier transform NMR implementation
5.5 Shor's factorization algorithm tested in a 7-qubit molecule
5.6 Algorithm implementation in quadrupole systems
5.7 NMR quantum simulation

6. Entanglement in Liquid-State NMR
6.1 The problem of liquid-state NMR entanglement
6.2 The Peres criterium and bounds for NMR entanglement
6.3 NMR experiments reporting entanglement

7. Perspectives for NMR Quantum Computation and Quantum Information
7.1 Silicon-based proposals: solution for the scaling problem
7.2 NMR quantum information processing based in Magnetic Resonance Force Microscopy
7.3 Single spin detection techniques: solution for the sensitivity problem
7.4 NMR on a chip: towards the NMR quantum chip integration.

Bibliographic & ordering Information
Hardbound, 264 pages, publication date: MAY-2007
ISBN-13: 978-0-444-52782-0
ISBN-10: 0-444-52782-6
Imprint: ELSEVIER
Price: Order form
USD 145
EUR 121
GBP 83
http://www.elsevier.com/wps/find ... ription#description