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Indian Institute of Technology Madras

Application of Spectroscopic Methods in Molecular Structure Determination

Indian Institute of Technology Madras and NPTEL via Swayam


Chemists are molecule makers. Whenever a new molecule is synthesized it is essential to determine its structure using spectroscopic techniques. This course is all about practical applications of spectroscopic methods for the determination of organic molecules.

INTENDED AUDIENCE: BSc Chemistry final year, MSc Chemistry and PhD Chemistry students.

PREREQUISITES : A good background knowledge in organic chemistry/stereochemistry necessary

INDUSTRY SUPPORT : Scientists in Chemical and Pharma industry will be interested. Beneficial to scientists working chemistry in R&D labs, national labs etc



Week 1: Introduction to spectroscopic methods – Nuclear magnetic resonance spectroscopy (NMR), spin ½ nuclei, 1H and 13C-NMR spectroscopy, FT-NMR method. Chemical shifts, spin spin coupling, spin-spin splitting pattern recognition for structure elucidation, coupling constants.Week 2: 1H NMR spectroscopy, Second order effects in NMR spectrum, AB and AA’BB’, ABC spin systems. Solving simple structure elucidation problems with 1H and 13C NMR spectroscopyWeek 3: Stereochemistry determination using NMR techniques. Study of dynamic processes by NMR spectroscopy – examples from organic and organometallic chemistryWeek 4: Mass Spectrometry – various ionization methods – EI, CI, ESI and MALDI methods, fragmentation patterns of simple organic molecules, Use of HRMS.Week 5: Mass spectrometry – fragmentation patterns of simple organic molecules (continued), solving structure elucidation problems using mass spectrometry.Week 6: Infra-red spectroscopy – basic concepts, experimental methods, functional group analysis and identification using IR spectroscopy, structural effects on vibrational frequencyWeek 7: UV-Vis spectroscopy, electronic transitions in organic molecules, selection rules, application of Beer Lambert law, qualitative and quantitative analysis by UV-Vis spectroscopy.Week 8: Solving structure elucidation problems using multiple spectroscopic data (NMR, MS, IR and UV-Vis).

Taught by

S. Sankararaman



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