H3 Spectroscopic Techniques (9813)

Learn H3 molecular orbitals, UV/visible, infrared, NMR and mass spectrometry through 39 ordered lessons with diagrams and focused practice.

  • GCE A-Level H3 Chemistry 9813-2027

Learn how quantised molecular energy produces the evidence seen in UV/visible, infrared, NMR and mass spectra—and how to combine that evidence when a structure is unfamiliar. Every technique follows the same chain: molecular structure → interaction with radiation → spectrum evidence → combined identification.

Prerequisites

Check before you begin
  • Atomic orbitals, sigma and pi bonding, electron configurations and molecular shape.
  • Organic functional groups, structural formulae and intermolecular forces.
  • Moles, concentration, logarithms, proportional reasoning and graph interpretation.

Start with the basic principles: the molecular-orbital and energy-level lessons explain why each later technique absorbs where it does. Then work through the four techniques in order. For revision, go straight to the lesson for the statement you need.

1.1 Basic Principles of Spectroscopy

  1. Distinguish atomic and molecular orbitals
  2. Classify bonding, antibonding and nonbonding orbitals
  3. Distinguish molecular orbitals with sigma and pi symmetry
  4. Explain discrete molecular-orbital energy levels
  5. Apply LCAO to homonuclear diatomic molecules
  6. Apply LCAO to benzene and linear polyenes
  7. Construct and interpret diatomic MO diagrams, including HOMO and LUMO
  8. Construct and interpret pi-MO diagrams for benzene and polyenes
  9. Relate electromagnetic radiation, photons and E = hf
  10. Compare electronic, vibrational, rotational and nuclear energy quantisation
  11. Explain photon absorption and emission as energy-level transitions

1.2 Ultraviolet/visible Spectroscopy

  1. Relate electronic transitions and chromophores to UV/visible absorption
  2. Predict UV/visible absorption from a chromophore
  3. Explain conjugation, energy gaps and longer-wavelength absorption
  4. Use the Beer–Lambert law in concentration calculations
  5. Plan quantitative analysis using UV/visible spectroscopy

1.3 Infrared (IR) Spectroscopy

  1. Describe stretching vibrations
  2. Describe bending vibrations
  3. Predict IR absorption count and vibrations for simple molecules
  4. Identify characteristic functional-group IR absorptions
  5. Suggest structures from IR spectra
  6. Predict characteristic IR absorptions from structure
  7. Relate polyatomic-gas IR absorption to the greenhouse effect

1.4 Nuclear Magnetic Resonance (NMR) Spectroscopy

  1. Explain nuclear spin
  2. Explain energy absorption in NMR
  3. Interpret chemical shift
  4. Account for deuterated solvents and labile protons
  5. Determine proton equivalence and signal count
  6. Use peak integration to count protons
  7. Interpret first-order spin–spin splitting and multiplicity
  8. Use the delta scale and TMS reference
  9. Explain electronegativity and inductive effects on shielding
  10. Explain anisotropic effects on chemical shift
  11. Explain hydrogen-bonding effects on chemical shift

1.5 Mass Spectrometry

  1. Explain mass-spectrometric ionisation and fragmentation
  2. Interpret mass-to-charge ratio
  3. Identify a molecular-ion peak
  4. Interpret M+1, M+2 and M+4 isotope patterns
  5. Suggest major fragment ions without rearrangement

Common Exam Traps

  • Naming a peak without linking its position, shape, area or pattern to a structural feature.
  • Treating UV/visible, IR, NMR and mass spectra as interchangeable evidence.
  • Using one spectral feature to claim a unique structure when alternatives still fit.
Learning goals
  • Distinguish atomic and molecular orbitals
  • Classify bonding, antibonding and nonbonding orbitals
  • Distinguish molecular orbitals with sigma and pi symmetry
  • Explain discrete molecular-orbital energy levels
  • Apply LCAO to homonuclear diatomic molecules
  • Apply LCAO to benzene and linear polyenes
  • Construct and interpret diatomic MO diagrams, including HOMO and LUMO
  • Construct and interpret pi-MO diagrams for benzene and polyenes
  • Relate electromagnetic radiation, photons and E = hf
  • Compare electronic, vibrational, rotational and nuclear energy quantisation
  • Explain photon absorption and emission as energy-level transitions
  • Relate electronic transitions and chromophores to UV/visible absorption
  • Predict UV/visible absorption from a chromophore
  • Explain conjugation, energy gaps and longer-wavelength absorption
  • Use the Beer–Lambert law in concentration calculations
  • Plan quantitative analysis using UV/visible spectroscopy
  • Describe stretching vibrations
  • Describe bending vibrations
  • Predict IR absorption count and vibrations for simple molecules
  • Identify characteristic functional-group IR absorptions
  • Suggest structures from IR spectra
  • Predict characteristic IR absorptions from structure
  • Relate polyatomic-gas IR absorption to the greenhouse effect
  • Explain nuclear spin
  • Explain energy absorption in NMR
  • Interpret chemical shift
  • Account for deuterated solvents and labile protons
  • Determine proton equivalence and signal count
  • Use peak integration to count protons
  • Interpret first-order spin–spin splitting and multiplicity
  • Use the delta scale and TMS reference
  • Explain electronegativity and inductive effects on shielding
  • Explain anisotropic effects on chemical shift
  • Explain hydrogen-bonding effects on chemical shift
  • Explain mass-spectrometric ionisation and fragmentation
  • Interpret mass-to-charge ratio
  • Identify a molecular-ion peak
  • Interpret M+1, M+2 and M+4 isotope patterns
  • Suggest major fragment ions without rearrangement

Syllabus statements covered

  • understand basic molecular orbital (MO) theory, involving: — atomic and molecular orbitals
  • understand basic molecular orbital (MO) theory, involving: — bonding, anti-bonding and non-bonding orbitals
  • understand basic molecular orbital (MO) theory, involving: — molecular orbitals with σ and π symmetry
  • understand that molecular orbitals represent discrete electronic energy levels in molecules (see also 1.1 (e)(ii))
  • apply linear combination of atomic orbitals (LCAO) principles to obtain the shape and relative energies of molecular orbitals in the following: — simple homonuclear diatomic molecules such as H2, O2, and F2
  • apply linear combination of atomic orbitals (LCAO) principles to obtain the shape and relative energies of molecular orbitals in the following: — benzene and linear polyenes (molecular orbitals of π symmetry only) [quantitative treatment of LCAO is not required]
  • construct and interpret molecular orbital diagrams, and identify the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for the following: — simple homonuclear diatomic molecules such as H2, O2, and F2
  • construct and interpret molecular orbital diagrams, and identify the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for the following: — benzene and linear polyenes (molecular orbitals of π symmetry only) [knowledge of orbital mixing between orbitals of the same symmetry is not required]
  • understand the following in relation to the fundamental principles of spectroscopy: — properties of electromagnetic radiation - the electromagnetic spectrum (with range of wavelengths for different types of radiation used in spectroscopy) - the photon as a discrete packet (quantum) of electromagnetic energy - the relationship between wavelength, frequency and speed of light, including the use of the equation, E = hf
  • understand the following in relation to the fundamental principles of spectroscopy: — the quantisation of energy in relation to - electronic, vibrational and rotational energy levels - nuclear energy levels in applied magnetic field
  • understand the following in relation to the fundamental principles of spectroscopy: — energy level transitions associated with the absorption and emission of photons with energy matching the energy gap
  • explain that ultraviolet/visible absorption in organic molecules requires electronic transitions (σ→σ*, n→σ*,π→π*, n→π* transitions; forbidden and allowed transitions) between energy levels in chromophores which contain a double or triple bond, a delocalised system, or a lone pair of electrons [detailed knowledge of instrumentation is not required]
  • predict whether a given organic molecule will absorb in the ultraviolet/visible region by identifying the chromophore
  • explain qualitatively how increasing conjugation in an organic molecule decreases the gap between energy levels and hence shifts the absorption towards longer wavelength
  • use the Beer–Lambert law, absorbance = lg(Io / I) = εcl, where ε is taken merely as a constant characteristic of the substance concerned, to calculate the concentration of a given species (either organic or inorganic) in solution
  • apply ultraviolet/visible spectroscopy to quantitative analysis of a given species (either organic or inorganic) in solution
  • explain the origin of IR spectroscopy in simple molecules in terms of: — stretching vibrations
  • explain the origin of IR spectroscopy in simple molecules in terms of: — bending vibrations [detailed knowledge of instrumentation is not required]
  • predict the number of IR absorptions for a given simple molecule (e.g. CO2 or SO2), and identify the molecular vibrations which give rise to them
  • identify characteristic IR absorptions in the IR spectrum of a compound which may contain different functional groups [absorptions of common functional groups will be provided in the Data Booklet]
  • suggest structures for a compound from its IR spectrum
  • predict the characteristic IR absorptions that will be present in the IR spectrum of a compound, given its structure
  • describe qualitatively, in terms of their IR absorption, the role of polyatomic gases (e.g. CO2, H2O, CHF3) in the greenhouse effect
  • outline the basic principles of NMR with reference to: — nuclear spin
  • outline the basic principles of NMR with reference to: — the process of absorption of energy [quantitative calculations of transitional energy are not required; detailed knowledge of instrumentation is not required]
  • understand the following features and use them in the interpretation and prediction of 1H NMR spectra: — chemical shift
  • understand the following features and use them in the interpretation and prediction of 1H NMR spectra: — deuterated solvents in the identification of labile protons
  • understand the following features and use them in the interpretation and prediction of 1H NMR spectra: — the number of 1H NMR signals: equivalent and non-equivalent protons
  • understand the following features and use them in the interpretation and prediction of 1H NMR spectra: — peak area (integration) and proton counting
  • understand the following features and use them in the interpretation and prediction of 1H NMR spectra: — spin-spin splitting: first order spin-spin coupling; multiplicity
  • explain the use of the δ scale with tetramethylsilane (TMS) as the reference
  • explain the factors affecting chemical shift: — electronegativity: inductive effect of substituents, including shielding and deshielding effects
  • explain the factors affecting chemical shift: — anisotropic effects
  • explain the factors affecting chemical shift: — hydrogen bonding
  • outline the basic principles of mass spectrometry, with reference to: — ionisation and fragmentation
  • outline the basic principles of mass spectrometry, with reference to: — mass/charge ratio, m/z [detailed knowledge of instrumentation is not required]
  • understand the following features and use them in the interpretation and prediction of mass spectra: — molecular ion peak
  • understand the following features and use them in the interpretation and prediction of mass spectra: — isotopic abundances including the use of (M+1) peak caused by 13C and (M+2) and (M+4) peaks for the identification of halogen compounds
  • understand the following features and use them in the interpretation and prediction of mass spectra: — major fragment ions [fragment ions obtained from rearrangements are not included]

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