Degree | Type | Year | Semester |
---|---|---|---|
2502444 Chemistry | OB | 2 | 2 |
In the topic of Spectroscopy the focus is the study of the interaction of electromagnetic radiation and matter, and how this interaction can be used to determine details on the structure of the latter. The theoretical foundations that explain the interaction of radiation and matter and predict the structured form of spectra are laid out first, relying on a working knowledge of quantum chemistry. Laser radiation is discussed, as its use is ubiquitous in current spectroscopic techniques. A specific focus is made on molecular symmetry and the application of the Group Theory applied to symmetry as a powerful tool to explain characteristics of certain spectra in polyatomic molecules. Different spectroscopic techniques based on absorption, emission and Raman dispersion (i.e., rotational, vibrational and electronic) as well as those based on spin magnetic ressonance (i.e., nuclear magnetic resonance) are discussed. For each kind, the structure of the corresponding spectrum is connected to the structural parameters of the molecules using quantitative relations derived from quantum mechanics.
Specific goals of the topic:
Theory:
Introduction to Spectroscopy.
Nature of the electromagnetic radiation. Electromagnetic spectrum. Spectroscopic techniques. FT Spectroscopy. Spectral line width. Intensity of spectral lines. Selection rules. Raman Spectroscopy. Example: Rotational spectroscopy of diatomic molecules. Lasers.
Molecular Symmetry.
Symmetry elements and operations. Symmetry point groups (SPG). Systematic determination of a SPG of a molecule. Group Representations. Reducible and irreducible representations. Character Tables.
Vibrational Spectroscopy.
Vibration of diatomic molecules: Harmonic oscillator model; Anharmonicity; dissociation energy. Vibration of polyatomic molecules: Normal modes of vibration; types of normal modes; symmetry of normal modes; selection rules for polyatomic molecules and mutual exclusion rule.
Electronic Spectroscopy.
Atomic spectroscopy: atomic spectral terms; selection rules. Electronic spectroscopy of diatomic molecules: vibrational structure and vibronic spectra; Franck-Condon Principle. Electronic spectroscopy of polyatomic molecules: Symmetry considerations. Fluorescence and phosphorescence. Photoelectron spectroscopy: UPS and XPS.
Magnetic Resonance Spectroscopy.
Nuclear and electronic spin. Interaction with a magnetic field. Nuclear magnetic resonance (NMR) spectroscopy. Energy levels and selection rules. Nuclear shielding. Chemical shift. Spin-spin coupling. Other MR spectroscopies.
Lab Sessions:
A total of four sessions (4 hours each).
The contents will be:
Simulation of Vibrational Spectra
Simulation of Electronic Spectra
Simulation of NMR Spectra
A Project/Case, worked out in the simulation sessions (1 to 3 above).
Unless the requirements enforce by the helth authorities demand a priorization or reduction fo these contents.
The activities belong to four different categories:
Theory Lectures
The lecturer will explain the syllabus to the classroom using blackboard and multimedia material, which will be made available to the students in the “Campus Virtual”. These expositive sessions will conform most of the theory lecturing of the syllabus.
Problem-solving Sessions:
A list of graded exercises, classified according to the units of the syllabus, will be made available to all students in the “Campus Virtual” at the beginning of the term. On appointed days, announced in the theory lectures, or whenever it is adequate in terms of covered material, selected problems will be solved in the lecture room, explaining the theoretical foundations, computational details, etc., necessary to solve the exercise and in the process strengthen the concepts explained in the theory lectures. No compromise is taken to solve all problems in the collection explicitly, to leave room for individual initiative and encourage individual work by the student.
Lab Sessions
The practical sessions will present the students the possibility to compute spectroscopic properties of certain molecules using quantum chemistry code or other software to simulate spectra and use the detailed results to weave theoretical aspects with the outcome of spectrum recording. It is a goal of the lab sessions to bring up the benefits of a synergy between theoretical and experimental approaches in modern chemistry.
Logistically, the students of all enrollment groups will be divided in two groups, the composition of which will be known beforehand, in order to make efficient use of the lab and computer facilities available. Practical sessions for each subgroup will take place at the appoited dates in different labs and under supervision of qualified instructors. For all lab sessions, the lab protocol will be made available in the “Campus Virtual”, and the students have to bring their own hard copy and read it before the lab session. It is advisable to bring also a personal notebook to write down the results obtained and other annotations. Besides, in experimental lab sessions it is compulsory that students show up with apron and protective goggles.
On appointed days, the students will be summoned to the lab/computer room. At the end of each practical session the students will be given an answer sheet and questionnaire, to be completed and turned in before leaving the lab, which will serve the purpose of self-assessing the level of comprehension of the task just completed and the quality of the results obtained.
In the last session, the students will carry out, in groups, a final practice that is to apply the techniques developed in the sessions of the previous practices to a specific molecule (the case) and make an analysis of its spectroscopic properties. The groups will make an exhibition of this final work infront of the professors, which will be the grade corresponding to the practical part.
Personal Work
Personal work by the student is a very important, almost indispensible aspect of the students' attitude towards passing the topic. Besides the most obvious areas (like readying and studying notes and books, preparing exercises, etc.) specific, well delimited areas of the theory syllabus will be left to the students to work out by themselves. In these cases, personal consultation hours will be made available to help coalescing the knowledge gained by the students.
Important Note:
Teaching, including all teaching and evaluation materials (e.g. exams, lab report forms) will be given out in English. However, written answers in evaluation materials will be accepted in Catalan and Spanish.
Annotation: Within the schedule set by the centre or degree programme, 15 minutes of one class will be reserved for students to evaluate their lecturers and their courses or modules through questionnaires.
Title | Hours | ECTS | Learning Outcomes |
---|---|---|---|
Type: Directed | |||
Lab Sessions | 20 | 0.8 | 1, 2, 5, 4, 20, 6, 7, 13, 22, 8, 3, 14, 15, 16, 18, 17, 19, 9, 23, 21 |
Problem Solving Sessions | 12 | 0.48 | 2, 11, 5, 4, 20, 6, 7, 12, 10, 22, 8, 16, 18, 17, 19, 9, 23 |
Theory Lectures | 27 | 1.08 | 2, 11, 4, 6, 7, 13, 10, 22, 8, 14, 16, 18, 17, 23 |
Type: Supervised | |||
Case Preparation | 10 | 0.4 | 1, 2, 11, 5, 4, 20, 6, 7, 12, 13, 10, 22, 8, 3, 14, 15, 16, 18, 17, 19, 9, 23, 21 |
Type: Autonomous | |||
Inverse Lecture Preparation | 10 | 0.4 | 1, 2, 11, 4, 20, 6, 7, 12, 13, 10, 22, 8, 14, 15, 16, 18, 17, 19, 23, 21 |
Personal Study | 47 | 1.88 | 2, 11, 6, 7, 12, 13, 10, 22, 8, 14, 16, 18, 17, 19, 9, 23 |
Problem Solving | 16 | 0.64 | 2, 11, 4, 6, 7, 12, 13, 10, 22, 8, 14, 15, 16, 18, 17, 19, 9, 23 |
The evaluation is based on a “continuous evaluation” scheme, comprising the following items:
Students wishing to improve their weighted average score can take this exam, but in doing so they give up the grade in the partial exams and take instead the grade of the final exam.
To pass the subject, students need to attain sufficient proficiency in the practical and theoretical aspects of the subject. The final grade is obtained from the weighted average of the marks of the evidences, lab and theory exams. However, it is necessary that the grade of the Practical part (1) and theoretical exams (3) is equal or above 5/10 each. The subject of Spectroscopy is passed with a total grade of 5/10. Note that lab attendance is compulsory and that a student not attending any of the sessions without justification will fail the subject. For grading purposes, a student will be considered as non-evaluable (“no avaluable”) if he/she does not deliver 66% of the proposed evaluation items.
IMPORTANT WARNING ABOUT SECURITY IN THE LAB:
Any student who is involved in an incident that could have serious consequences concerning safety can be expelled from the laboratory and in this way fail the subject.
Title | Weighting | Hours | ECTS | Learning Outcomes |
---|---|---|---|---|
Case Presentation | 25% | 0 | 0 | 1, 2, 11, 5, 4, 20, 6, 7, 12, 13, 22, 8, 3, 14, 15, 18, 17, 19, 9, 23, 21 |
Final Exam | 60% | 3 | 0.12 | 2, 11, 6, 7, 10, 22, 3, 15, 16, 18, 17, 19, 9, 23 |
Inversed Lecture | 10% | 0 | 0 | 1, 11, 4, 20, 12, 13, 22, 14, 15, 16, 18, 17, 21 |
Partial Exams | 60% | 5 | 0.2 | 2, 11, 6, 7, 10, 22, 3, 15, 16, 18, 17, 19, 9, 23 |
Short Quizzes | 5% | 0 | 0 | 2, 20, 6, 7, 22, 3, 15, 16, 18, 17, 19, 9, 23 |
Basic Texts:
P. Atkins, J. de Paula, Atkins’ Physical Chemistry, 8th Ed., Oxford University Press, 2005
Specialized Texts and Monographies:
P. Atkins, R. Friedman, Molecular Quantum Mechanics, 5th Ed., Oxford University Press, 2011.
D. J. Willock, Molecular Symmetry, Wiley, 2009.
P. J. Hore, Nuclear Magnetic Resonance, Oxford Chemistry Primers, Oxford University Press, 1995.
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