The course will be presented using lectures, classroom demonstrations, problem sessions, on-line quizzes, and class discussions. Audio-visual materials, including molecular modeling software, will be used where appropriate. The laboratory course will be 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.
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.
Rotational motion. Selection Rules. Raman Spectroscopy.
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.
Magnetic sector, quadrupole and ion-trap techniques. High resolution spectral interpretation. Fragmentation patterns.
Energy levels and transitions in organic and coordination compounds. Spectra of pure compounds and mixtures.
Experiments will be selected from the following list:
- Quantitative UV/Vis Spectroscopy of a Mixture
- Determination of Keto-Enol Equilibrium Constants by NMR
- Geometric Isomers of a Cr(III) Complex
- Preparation and Identification of Co(III) Complexes
- Paramagnetic Susceptibility by NMR
- Computer Lab I: Use of EXCEL
- Computer Lab II: Molecular Modeling
- Computer Lab III: Spectral Simulation and Interpretation
- Infrared Spectroscopy of Liquid Samples
- Solid Sample Preparation Methods for Infrared Spectroscopy
- GC-MS Analysis of a Volatile Mixture
- Structural Determination by NMR: Esterification Reactions of Vanillin
- Term Project: Determination of an Unknown by IR, NMR, and GC-MS
- Atomic Absorption: Quantitative Analysis of a Metal
- Understand the properties of the electromagnetic spectrum and how to calculate energy, wavelength, and frequency of light
- Describe the photoelectric effect and blackbody radiation
- Understand wave particle duality and the Heisenberg Uncertainty Principle
- Apply the Schrödinger Equation to Wavefunctions in order to understand how electronic energy levels are determined
- Apply the concepts of moment of inertia and particle in a box to determine allowed rotational excitations in a molecule
- Understand spin and the allowed transitions of electron and nuclear spin in an applied magnetic field
- Sketch the shapes of atomic orbitals from a set of quantum numbers
- Understand the Aufbau Principle, Pauli Exclusion Principle and the use of Term Symbols for multi-electron atoms
- Understand bond formation in a diatomic molecule through the use of the Born-Oppenheimer Approximation
- Apply the Simple Harmonic Oscillator model to understand vibrations in diatomic molecules and simple polyatomics
- Apply selection rules to molecules to determine allowed vibrational modes
- Sketch simple vibrational modes in linear and non-linear polyatomic molecules
- Use the Boltzmann Distribution Law to describe energy levels in a molecule and predict the effect on spectroscopic results
- Given an infrared spectrum, determine the functional groups or coordinate bonds present using correlation charts
- Given an NMR spectrum, determine the number and type of protons present and the J-J coupling constants for first and second order
- Given the structure of a compound, predict the number of NMR peaks, chemical shifts, and splitting patterns using electronegativity, symmetry, and hybridization
- Interpret multi-nuclear NMR spectra of molecules containing 19F, 13C, and 31P by using chemical shifts, reference compounds, and decoupled spectra
- Given a UV-VIS spectrum, label the transitions occurring based on Molecular Orbital or Crystal Field splitting
- Calculate concentrations or molar extinction coefficients by applying the Beer - Lambert Law to a UV-VIS spectrum
- Analyze the UV-VIS spectrum of a two component mixture to determine individual concentrations
- Use information from given spectra (IR, UV-VIS, NMR, GC-MS) to determine the structural formula of a compound
- Use EXCEL spreadsheets to create linear calibration curves, including error analysis
- Given a mass spectrum, predict the parent compound using fragmentation patterns
- Determine isotopic information from a high resolution mass spectrum
- For each spectroscopic method studied, be able to sketch the basic components of the instrument and understand their operation
- Prepare standards and unknown solutions as required for laboratory analysis and be able to run these samples and use instrumental software to analyze the spectra
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%)
- 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.
Textbooks and Materials to be Purchased by Students
- Pavia, Lampman, Kriz, and Vyvyan, Introduction to Spectrosopy, Current Edition, Brooks/Cole
- Duckett and Gilbert, Foundations of Spectroscopy, Current Edition, Oxford University Press
- Douglas College, Chemistry 2360 Laboratory Manual.
- Laboratory Notebook, Safety Goggles
- Thomas Engel, Quantum Chemistry and Spectroscopy, 3rd Edition, Pearson, 2013