Organic Structure Determination by
Spectroscopic Techniques




Courses with significant overlap with this course:

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Prerequisites: None 

Course Contents

 UV – Visible absorption spectroscopy: General principles; instrumentation; chromophores; degree of unsaturation and conjugation; dienes, aromatic compounds, conjugated carbonyl compounds; color in compounds; quantitative aspects and what to look for in a UV – vis absorption spectrum. (3 lectures )

Infrared (IR) Spectroscopy: Basic principles; instrumentation (dispersive IR and FT IR); absorption range and the nature of IR absorption; experimental aspects of infrared spectroscopy; general features of IR spectra; important IR chromophores. (3 lectures)

Mass Spectrometry: Ionization processes; electron impact ionization (EI); chemical ionization (CI); fast atom bombardment (FAB); matrix assisted laser desorption ionization (MALDI); electrospray ionization (ESI).

Mass analyzers: quadrupole, ion trap, time of flight, orbitrap, magnetic and electromagnetic, etc. Basic principles; practical considerations and instrumentations. Formation and fragmentation of ions and basic rules: electron ionization, photoionization under vaccum, proton transfer, adduct formation, formation of aggregates or clusters and reactions at the interface between source and analyser. (6 lectures)

Mass Spectrometry/Chromatography Coupling: Elution Chromatography Coupling Techniques; Gas Chromatography/ mass spectrometry; Liquid Chromatography/ mass spectrometry. (2 lectures)

NMR Spectroscopy: Basic principles of NMR; properties of magnetic nuclei – energy levels, transitions, relaxations, etc. spectral acquisition – old and modern ways; line width; line shape and relaxation time; symmetry considerations – homotopic, enantiotopic and diastereotopic.

Proton NMR Spectroscopy: shielding, deshielding, chemical shift, spin – spin coupling, coupling constant, correlation of the spectral information with structure, etc. Second – order effects and different spin systems; dynamic processes by NMR. Spin Decoupling or double resonance – Homonuclear and Heteronuclear decoupling, NOE and difference NOE. C13 NMR: Chemical shifts, APT, DEPT, etc.; 2D techniques – HMQC, HSQC, etc. 2D NMR: COSY, NOSY, etc. (12 lectures)

HPLC – NMR Coupling: General principle and examples. (2 lectures)

Fluorescence and Circular Dichroism (2 lectures)

Determination of structures from comprehensive spectroscopic data: Problem solving and practice. (10 lectures) 



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  • Organic structure from spectra by Field, Sternhell, Kalman, Wiley, 4th Edition 2008.

  • Mass spectrometry: Principles and applications, Edmond de Hoffmann and Vincent Stroobant, Wiley, 3rd Edition, 2007.

  • Introduction to spectroscopy, Donald L. Pavia, Gary M. Lampman and George S. Kirz, Brooks/Cole, 2001.

  • NMR – From spectra to structures, Terence N. Mitchell and Burkhard Costisella, Springer, 2007.

  • Mass spectral interpretation, Terrence A. Lee, John Wiley, 1998.

  • A complete introduction to modern NMR Spectroscopy, Roger S. Macomber, John Wiley, 1998.

  • Solving problems with NMR Spectroscopy, Atta – ur – Rahman abd Muhammad Iqbal Choudhary, Academic Press, 1996.

  • Nuclear Magnetic Resonance Spectroscopy: An introduction to principles and experimental methods, Joseph B. Lambert and Eugene P. Mazzola, Prentice Hall, 2003.

  • Structure Elucidation by NMR in Organic Chemistry, Eberhard Breitmaier, John Wiley, 2002.




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