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Spectroscopic Methods of structure Elucidation: Course Outline (P-II)

The course provides a higher level description of the fundamentals of chemical spectroscopy and molecular symmetry, structure and bonding. It develops the ideas necessary to understand spectroscopy from a quantum mechanical perspective.

Course Outline


  • Introduction to electromagnetic radiations
  • Electromagnetic spectrum
  • Interactions between electromagnetic radiations and molecules
  • Index of hydrogen deficiency
  • Energy-wavelength relations
  • Molecular transitions and spectral regions

Ultraviolet and visible spectroscopy

  • Radiation sources
  • Monocheromators
  • Detectors
  • Single and double-beam
  • Spectrophotometers
  • Origin of molecular spectra
  • Electronic transitions
  • Solvent and steric effects
  • Beer-Lambert law
  • Calculation of λmax for different systems including dienes
  • Enones and substituted benzoic acids
  • Analysis of multicomponent systems and
  • Applications of UV in structure elucidation

Infrared spectroscopy

  • Near infrared spectroscopy
  • Fourier transform infrared spectroscopy
  • Instrumentation
  • Vibrational modes and absorption frequencies
  • Intensities  
  • Sample
  • Handling
  • Characteristic absorption frequencies of different functional groups
  • Applications of IR spectroscopy in qualitative and quantitative analysis

Nuclear magnetic resonance spectroscopy

Proton magnetic resonance spectroscopy (1H-NMR)

  • Basic theory
  • Concept of nuclear spin states
  • Nuclear magnetic moment
  • Chemical shift
  • Molecular structure and chemical shifts
  • Factors affecting chemical shifts
  • Local diamagnetic shielding and magnetic anisotropy
  • Spin- spin splitting  
  • N+1 rule coupling constants
  • Mechanism of coupling
  • Factors effecting coupling constants
  • Long range couplings
  • Magnetic unequivalence
  • Use of tree diagrams when n+1 rule fails
  • Spin system notations
  • Instrumentation (continuous wave (CW) instrument and pulsed fourier transform (FT) instrument
  • A comparison of spectra at low and high field strengths
  • Characteristic 1H-NMR absorption frequencies of different functional groups
  • interpretation of 1H-NMR spectra

Carbon-13 magnetic resonance spectroscopy (13C-NMR)

  • The carbon nucleus
  • Carbon-13 chemical shifts
  • Calculation of 13C chemical shifts
  • Spin- spin splitting of carbon-13 signals proton coupled spectra and
  • Proton decoupled spectra
  • Nuclear overhauser enhancement (NOE) and origin of nuclear
  • Overhauser effect
  • Molecular relaxation processes
  • Off resonance decoupling
  • DEPT spectra
  • 13C chemical shifts of different organic compounds and interpretation of 13CNMR spectra

Mass Spectrometery

  • Basic principles
  • Instrumentation (theory and operation)
  • The mass spectrum
  • Determination of molecular weight
  • Determination of molecular formula
  • Determination of molecular structure
  • Interpretation of mass spectrum
  • Fragmentation

Relevant Books