Spectroscopy: Theory and Application

Curriculum Guideline

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Course
CHEM 2360
Discontinued
No
Course Code
CHEM 2360
Descriptive
Spectroscopy: Theory and Application
Department
Chemistry
Faculty
Science & Technology
Credits
5.00
Start Date
End Term
201910
PLAR
No
Semester Length
15
Max Class Size
18
Contact Hours
Lecture 4 hours Laboratory 3 hours
Method(s) Of Instruction
Lecture
Lab
Learning Activities

The course is presented using lectures, classroom demonstrations, problem sessions, on-line quizzes, and class discussions. Audio-visual materials, including molecular modeling software, are used where appropriate. The laboratory is used to illustrate the practical aspects of the course material, using both traditional wet labs and computer techniques. Close coordination will be maintained between laboratory and classroom work whenever possible. 

Course Description
This course introduces the principles of quantum mechanics as they apply to atomic and molecular spectroscopy. The following techniques are covered from both a theoretical and practical perspective: infrared spectroscopy, Raman spectroscopy, UV-VIS spectroscopy, NMR spectroscopy, atomic spectroscopy and GC-mass spectrometry. The experimental application of this material is covered in both wet-bench and computational laboratory techniques.
Course Content

Introduction and Principles of Quantum Mechanics

  • the electromagnetic spectrum
  • wavefunctions
  • the Schrödinger equation
  • particle in a box
  • atomic and molecular energy levels
  • electronic transitions
  • Boltzmann distribution

Symmetry and Spectroscopy

  • symmetry operators and point groups and their relation to spectroscopy

Atomic Structure and Spectroscopy

  • H atom and multi-electron atoms
  • atomic orbitals
  • term symbols
  • atomic spectra

Molecular Rotations

  • rotational motion
  • selection rules
  • Raman spectroscopy

Molecular Vibrations

  • vibrational motion
  • selection rules
  • energy levels
  • infrared spectroscopy    

Magnetic Resonance Spectroscopy

  • nuclear spin
  • splitting of energy levels in an applied magnetic field
  • molecular structure and chemical shifts
  • NMR spectroscopy of proton and multi-nuclear species

Mass Spectrometry

  • magnetic sector, quadrupole and ion-trap techniques
  • high resolution spectral interpretation
  • fragmentation patterns

UV-Visible Spectroscopy

  • energy levels and transitions in organic and coordination compounds
  • spectra of pure compounds and mixtures                       

Laboratory Content:

Experiments are selected from the following list:

  1. Quantitative UV/Vis Spectroscopy of a Mixture
  2. Determination of Keto-Enol Equilibrium Constants by NMR
  3. Geometric Isomers of a Cr(III) Complex
  4. Preparation and Identification of Co(III) Complexes
  5. Paramagnetic Susceptibility by  NMR
  6. Computer Lab I: Use of EXCEL
  7. Computer Lab II: Molecular Modeling
  8. Computer Lab III: Spectral Simulation and Interpretation
  9. Infrared Spectroscopy of Liquid Samples
  10. Solid Sample Preparation Methods for Infrared Spectroscopy
  11. GC-MS Analysis of a Volatile Mixture
  12. Structural Determination by NMR: Esterification Reactions of Vanillin
  13. Term Project: Determination of an Unknown by IR, NMR, and GC-MS
  14. Atomic Absorption: Quantitative Analysis of a Metal
Learning Outcomes
  1. Describe the properties of the electromagnetic spectrum and calculate energy, wavelength, and frequency of light
  2. Describe the photoelectric effect and blackbody radiation
  3. Describe wave particle duality and the Heisenberg Uncertainty Principle
  4. Apply the Schrödinger equation to wavefunctions in order to understand how electronic energy levels are determined
  5. Apply the concepts of moment of inertia and particle in a box to determine allowed rotational excitations in a molecule
  6. Explain spin and the allowed transitions of electron and nuclear spin in an applied magnetic field
  7. Sketch the shapes of atomic orbitals from a set of quantum numbers
  8. Explain the Aufbau Principle, Pauli Exclusion Principle and the use of term symbols for multi-electron atoms
  9. Describe bond formation in a diatomic molecule through the use of the Born-Oppenheimer approximation
  10. Apply the simple harmonic oscillator model to understand vibrations in diatomic molecules and simple polyatomics
  11. Apply selection rules to molecules to determine allowed vibrational modes
  12. Sketch simple vibrational modes in linear and non-linear polyatomic molecules
  13. Use the Boltzmann distribution law to describe energy levels in a molecule and predict the effect on spectroscopic results
  14. Given an infrared spectrum, determine the functional groups or coordinate bonds present using correlation charts
  15. Given an NMR spectrum, determine the number and type of protons present and the J-J coupling constants for first and second order
  16. Given the structure of a compound, predict the number of NMR peaks, chemical shifts, and splitting patterns using electronegativity, symmetry, and hybridization
  17. Interpret multi-nuclear NMR spectra of molecules containing 19F, 13C, and 31P by using chemical shifts, reference compounds, and decoupled spectra
  18. Given a UV-VIS spectrum, label the transitions occurring based on molecular orbital or crystal field splitting
  19. Calculate concentrations  or molar extinction coefficients by applying the Beer - Lambert law to a UV-VIS spectrum
  20. Analyze the UV-VIS spectrum of a two component mixture to determine individual concentrations
  21. Use information from given spectra (IR, UV-VIS, NMR, GC-MS) to determine the structural formula of  a compound
  22. Use EXCEL spreadsheets to create linear calibration curves, including error analysis
  23. Given a mass spectrum, predict the parent compound using fragmentation patterns
  24. Determine isotopic information from a high resolution mass spectrum
  25. For each spectroscopic method studied, sketch the basic components of the instrument and understand their operation
  26. Prepare standards and unknown solutions as required for laboratory analysis and run these samples and use instrumental software to analyze the spectra               
Means of Assessment

Evaluation will be carried out in accordance with Douglas College policy. The instructor will present a written course outline with specific evaluation criteria at the beginning of the semester. Evaluation will be based on the following:

Lecture Material 70%

  • Two or three in-class tests will be given during the semester (30%)
  • A final exam covering the entire semester’s work will be given during the final examination period (30%)
  • Any or all of the following: problem assignments, on-line quizzes, class participation (10%)

Laboratory 30%

  • Each experiment and will be evaluated based on results and a written report. A formal report based on evaluation of an unknown will also be submitted.
Textbook Materials

Consult the Douglas College Bookstore for the latest required textbooks and materials. Example textbooks and materials may include:

  • Pavia, Lampman, Kriz, and Vyvyan, Introduction to Spectrosopy, Current Edition, Brooks/Cole
  • Atkins and De Paula, Physical Chemistry, Custom Version of Current Edition, Freeman
  • Douglas College, Chemistry 2360 Laboratory Manual
  • Laboratory Notebook, Safety Goggles, Laboratory Coat

Recommended:

  • Thomas Engel, Quantum Chemistry and Spectroscopy, Current Edition, Pearson
Prerequisites

CHEM 1110 (C or better)

 

Corequisites

MATH 1120 (must be completed either prior to or concurrently with this course)