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CHEM 440: Structure Determination

This text discusses the use of infrared, nuclear magnetic resonance, mass spectrometry, and X-ray crystallography in the determination of the structures of organic molecules. These methods also have application to the problems of inorganic chemistry.

Chemistry

Nhà xuất bản: Lafayette College
Nguồn: LibreTexts
Ngôn ngữ: EN
Danh mục: Khoa học cơ bản

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01: Mass Spectrometry
1.01: How the Mass Spectrometer Works
1.02: Mass Spectrometers (Instrumentation)
1.2.01: Electrospray Ionization Mass Spectrometry
1.2.02: Injection Stage
1.2.03: Mass Analyzers (Mass Spectrometry)
1.03: Mass Spectrometry additional details
1.04: High Resolution vs Low Resolution
1.05: The Mass Spectra of Elements
1.5.01: The Molecular Ion (M) Peak
1.5.02: The M1 Peak
1.5.03: Isotopes- 13C
1.5.04: Isotopes- Br and Cl
1.5.05: Measuring the Molecular Mass of Organic Compounds- Mass Spectrometry
1.06: GC MS Combination- Shockwave
1.07: Interpreting a Mass Spectrum
1.7.01: Degree of Unsaturation- Another Aid to Identifying Molecular Structure
1.7.02: Fragmentation Patterns of Organic Molecules
1.7.03: Fragmentation Patterns in Mass Spectra
1.7.04: Mass Spectrometry - Fragmentation Patterns
1.7.05: Organic Compounds Containing Halogen Atoms
1.7.06: Mass Spectrometry- Problems
02: Infrared Spectroscopy
2.01: Infrared Spectroscopy - Background
2.02: How an FTIR Spectrometer Operates
2.03: IR Spectroscopy - Theory
2.04: IR Spectroscopy - Interpretation
2.4.01: Carbon Nitrogen Bonds
2.4.02: IR10. More Practice with IR Spectra
2.4.03: IR11. Appendix- IR Table of Organic Compounds
2.4.04: IR2. Hydrocarbon Spectra
2.4.05: IR3. Subtle Points of IR Spectroscopy
2.4.06: IR4. Carbon Carbon Multiple Bonds
2.4.07: IR5. Carbon Oxygen Single Bonds
2.4.08: IR6. Carbon Oxygen Double Bonds
2.4.09: IR8. More Complicated IR Spectra
2.4.10: IR9. Misleading Peaks
2.4.11: What Does an IR Spectrum Look Like
03: Nuclear Magnetic Resonance Spectroscopy
3.01: Introduction
3.02: H NMR Spectroscopy
3.03: Chemical Shift in Proton Spectra
3.04: Integration
3.05: Multiplicity
3.06: More Complicated Coupling
3.07: NMR in Lab- Solvent Impurities
3.08: NMR in Lab- Monitoring Reaction Progress
3.09: NMR in Lab- Composition of Mixtures
3.10: 13C-NMR Spectroscopy
3.11: Symmetry in Spectroscopy
3.12: Factors in Chemical Shift- Carbon Geometry
3.13: Factors in Chemical Shift- Electronegativity
3.14: More on Electronic Effects
3.15: Constructing Partial Structures in NMR Spectroscopy and Combined Structure Determination
3.16: More Practice
3.17: 2D NMR
3.17.01: COSY Spectra
3.17.02: TOCSY Spectra
3.17.03: HMBC and HMQC Spectra
3.17.04: NOESY Spectra
3.17.05: More Practice with 2D
3.17.06: 2D NMR Solutions
3.18: Solutions to Selected Problems
3.19: Appendix
04: X-ray Crystallography
4.01: Background
4.02: Unit Cells
4.03: Miller Indices (hkl)
4.04: Sample and data collection
4.05: Crystallography quick reference
4.5.01: Fundamental Crystallography
4.5.1.01: Abelian group
4.5.1.02: Absolute structure
4.5.1.03: Affine Isomorphism
4.5.1.04: Affine mapping
4.5.1.05: Aperiodic crystal
4.5.1.06: Aristotype
4.5.1.07: Arithmetic crystal class
4.5.1.08: Asymmetric Unit
4.5.1.09: Automorphism
4.5.1.10: Laue classes
4.5.1.11: Local symmetry
4.5.1.12: Brillouin zones
4.5.1.13: Mapping
4.5.1.14: Center
4.5.1.15: Centralizer
4.5.1.16: Complex
4.5.1.17: Conjugacy class
4.5.1.18: Coset
4.5.1.19: Crystallographic orbit
4.5.1.20: Hemihedry
4.5.1.21: Displacive modulation
4.5.1.22: Domain of influence
4.5.1.23: Double coset
4.5.1.24: Flack parameter
4.5.1.25: Form
4.5.1.26: Groupoid
4.5.1.27: Holohedry
4.5.1.28: Incommensurate composite crystal
4.5.1.29: Incommensurate magnetic structure
4.5.1.30: Incommensurate modulated structure
4.5.1.31: Merohedral
4.5.1.32: Miller Indices
4.5.1.33: Lattice complex
4.5.1.34: Limiting complex
4.5.1.35: Merohedry
4.5.1.36: Order
4.5.1.37: Mesh
4.5.1.38: Patterson methods
4.5.1.39: Patterson vector
4.5.1.40: Modulated crystal structure
4.5.1.41: Point configuration
4.5.1.42: Normalizer
4.5.1.43: Point group
4.5.1.44: Normal subgroup
4.5.1.45: Point space
4.5.1.46: OD structure
4.5.1.47: Primitive cell
4.5.1.48: Ogdohedry
4.5.1.49: Priority rule
4.5.1.50: Pseudo symmetry
4.5.1.51: Point symmetry
4.5.1.52: Reciprocal lattice
4.5.1.53: Partial symmetry
4.5.1.54: Reciprocal Space
4.5.1.55: Site symmetry
4.5.1.56: Space group
4.5.1.57: Symmetry element
4.5.1.58: Symmetry operation
4.5.1.59: Unit cell
4.5.1.60: Polytypism
4.5.1.61: Vector module
4.5.1.62: Primitive basis
4.5.1.63: Vector space
4.5.1.64: Bragg's Law
4.5.1.65: Bravais-Miller indices
4.5.1.66: Bravais class
4.5.1.67: Bravais lattice
4.5.1.68: Cartesian product
4.5.1.69: Centered lattices
4.5.1.70: Semidirect product
4.5.1.71: Conventional cell
4.5.1.72: Crystal
4.5.1.73: Subperiodic group
4.5.1.74: Crystallographic basis
4.5.1.75: Crystallographic symmetry
4.5.1.76: Stabilizer
4.5.1.77: Crystal family
4.5.1.78: Statistical descriptors
4.5.1.79: Crystal pattern
4.5.1.80: Subcell
4.5.1.81: Crystal system
4.5.1.82: Subgroup
4.5.1.83: Direct Lattice
4.5.1.84: Sublattice
4.5.1.85: Direct product
4.5.1.86: Supercell
4.5.1.87: Direct space
4.5.1.88: Supergroup
4.5.1.89: Dual basis
4.5.1.90: Superlattice
4.5.1.91: D centered cell
4.5.1.92: Eigensymmetry
4.5.1.93: Euclidean mapping
4.5.1.94: Symmorphic space groups
4.5.1.95: Factor group
4.5.1.96: Tetartohedry
4.5.1.97: Family structure
4.5.1.98: Fixed-point-free space groups
4.5.1.99: Binary Operation
4.5.1.100: Friedel's law
4.5.1.101: Geometric crystal class
4.5.1.102: Geometric element
4.5.1.103: Voronoi domain
4.5.1.104: Group
4.5.1.105: Weissenberg complex
4.5.1.106: Group homomorphism
4.5.1.107: Wigner-Seitz cell
4.5.1.108: Group isomorphism
4.5.1.109: Wyckoff position
4.5.1.110: H centered cell
4.5.1.111: Wyckoff set
4.5.1.112: Image
4.5.1.113: Lattice
4.5.1.114: Lattice system
4.5.1.115: Bravais flock
4.5.02: Structure Determination
4.5.2.01: Bragg R factor
4.5.2.02: Constrained refinement
4.5.2.03: Direct methods
4.5.2.04: Free R factor
4.5.2.05: Harker section
4.5.2.06: Heavy-Atom Method
4.5.2.07: Phase problem
4.5.2.08: Refinement
4.5.2.09: Restrained refinement
4.5.2.10: Rietveld method
4.5.2.11: R factor
4.5.2.12: Sharpened Patterson function
4.5.2.13: Structure-factor coefficient
4.5.2.14: Structure amplitude
4.5.2.15: Structure determination
4.5.2.16: Superposition methods
4.5.03: Twinning
4.5.3.01: Allotwin
4.5.3.02: Corresponding Twins
4.5.3.03: Hybrid twin
4.5.3.04: Inversion twin
4.5.3.05: Mallard's Law
4.5.3.06: Reflection twin
4.5.3.07: Rotation Twin
4.5.3.08: Selective merohedry
4.5.3.09: TLQS twinning
4.5.3.10: TLS twinning
4.5.3.11: Twinning
4.5.3.12: Twinning(effects of)
4.5.3.13: Twinning (consequences of)
4.5.3.14: Twinning (endemic conditions of)
4.5.3.15: Twinning by inversion
4.5.3.16: Twinning by merohedry
4.5.3.17: Twinning by metric merohedry
4.5.3.18: Twinning by psuedomerohedry
4.5.3.19: Twinning by reticular merohedry
4.5.3.20: Twinning by reticular polyholohedry
4.5.3.21: Twinning by reticular pseudomerohedry
4.5.3.22: Twin element
4.5.3.23: Twin index
4.5.3.24: Twin lattice
4.5.3.25: Twin law
4.5.3.26: Twin obliquity
4.5.3.27: Twin operation
4.5.04: X-rays
4.5.4.01: Absorption edge
4.5.4.02: Anomalous absorption
4.5.4.03: Anomalous dispersion
4.5.4.04: Anomalous scattering
4.5.4.05: Borrmann Effect
4.5.4.06: Bragg's law
4.5.4.07: Bragg angle
4.5.4.08: CromerMann coefficients
4.5.4.09: Dynamical diffraction
4.5.4.10: Dynamical theory of Scattering
4.5.4.11: Electron density map
4.5.4.12: Ewald sphere
4.5.4.13: F(000)
4.5.4.14: Friedel's Law
4.5.4.15: Friedel pair
4.5.4.16: Integral reflection conditions
4.5.4.17: Kinematical theory
4.5.4.18: Laue equations
4.5.4.19: Lorentzpolarization correction
4.5.4.20: Mosaic crystal
4.5.4.21: Primary extinction
4.5.4.22: Reflection conditions
4.5.4.23: Resolution
4.5.4.24: Resonant scattering
4.5.4.25: Secondary extinction
4.5.4.26: Serial reflection conditions
4.5.4.27: Structure Factor
4.5.4.28: Systematic absences
4.5.4.29: Zonal reflection conditions