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2021/2022

Spectroscopy

Code: 102531 ECTS Credits: 6
Degree Type Year Semester
2502444 Chemistry OB 2 2
The proposed teaching and assessment methodology that appear in the guide may be subject to changes as a result of the restrictions to face-to-face class attendance imposed by the health authorities.

Contact

Name:
Mariona Sodupe Roure
Email:
Mariona.Sodupe@uab.cat

Use of Languages

Principal working language:
english (eng)
Some groups entirely in English:
Yes
Some groups entirely in Catalan:
No
Some groups entirely in Spanish:
No

Teachers

Mariona Sodupe Roure

Prerequisites

  • Teaching, including teaching materials handed over to students, will be in English, hence good communication skills in English are necessary. Written evaluation materials, including exams and lab reports can be turned in Catalan and Spanish and, of course, English.
  • Only students that have passed the basic topics of Fundamentals of Chemistry I (“Fonaments de Química”) can take Spectroscopy (“Espectroscòpia”).
  • The course assumes that the student has working knowledge of quantum chemistry; it is thus very advisable to have taken (and preferably passed) the Quantum Chemistry (“Química Quàntica”) subject.

Objectives and Contextualisation

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 symmetry as a powerful tool to explain characteristics of certain spectra in polyatomic molecules. From there on, different spectroscopic techniques 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:

  • Understand the basics of interaction of electromagnetic radiation with matter.
  • Understand the rules that determine the frequency and intensity of a transition.
  • Know how to apply this knowledge to be able to solve problems both in qualitative and quantitative aspects.

Competences

  • "Interpret data obtained by means of experimental measures, including the use of IT tools; identify their meaning and relate the data with appropriate chemistry, physics or biology theories."
  • Adapt to new situations.
  • Apply knowledge of chemistry to problem solving of a quantitative or qualitative nature in familiar and professional fields.
  • Be ethically committed.
  • Communicate clearly in English.
  • Have numerical calculation skills.
  • Learn autonomously.
  • Manage the organisation and planning of tasks.
  • Manage, analyse and synthesise information.
  • Obtain information, including by digital means.
  • Propose creative ideas and solutions.
  • Reason in a critical manner
  • Resolve problems and make decisions.
  • Show an understanding of the basic concepts, principles, theories and facts of the different areas of chemistry.
  • Show motivation for quality.
  • Use IT to treat and present information.
  • Use the English language properly in the field of chemistry.

Learning Outcomes

  1. Adapt to new situations.
  2. Apply the physical principles of matter-radiation interactions to the qualitative and quantitative interpretation of spectrums.
  3. Be ethically committed.
  4. Communicate clearly in English.
  5. Communicate in English in the laboratory.
  6. Employ and generalise the relationships between structure and spectroscopic methods.
  7. Establish spectroscopic response in different structural characteristics.
  8. Handle computer programs, including simulators, to support the previous interpretation.
  9. Have numerical calculation skills.
  10. Identify the physical principles that govern matter-radiation interactions.
  11. Learn autonomously.
  12. Manage the organisation and planning of tasks.
  13. Manage, analyse and synthesise information.
  14. Obtain information, including by digital means.
  15. Propose creative ideas and solutions.
  16. Reason in a critical manner
  17. Recognise spectroscopic terminology in the English language.
  18. Recognise the English terms used to describe chemical structure.
  19. Resolve problems and make decisions.
  20. Show motivation for quality.
  21. Use IT to treat and present information.
  22. Use the most common English chemistry terms.
  23. Use the physical principles of matter-radiation interactions to relate the signals of different spectrums with the possible species present in a certain chemical system.

Content

Theory:

  1. 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.

  2. Molecular Symmetry.

    Symmetry elements and operations. Symmetry point groups. Systematic determination of molecular point group. Group Representations. Reducible and irreducible representations. Character tables.

  3. 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. Mutual exclusion rule.

  4. Electronic Spectroscopy.

    Atomic spectroscopy. Spectral terms. Selection Rules. Electronic spectroscopy of diatomic molecules. Vibrational structure: vibronic spectra. Franck-Condon principle. Electronic spectroscopy of polyatomic molecules. Symmetry considerations. Fluorescence and phosphorescence. Photoelectron spectroscopy.

  5. 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), plus a fifth session of evaluation (order to be determined). The contents willbe:

  1. Basic experimental techniques in spectroscopy

  2. Simulation of Vibrational Spectra

  3. Simulation of Electronic Spectra

  4. Simulation of NMR Spectra

  5. A Project/Case, worked out in the simulation sessions (2 to 4 above).

     

    Unless the requirements enforce by the helth authorities demand a priorization or reduction fo these contents. 

Methodology

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 with the possibility to (1) 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, and also (2) be introduced to basic spectroscopic techniques in a real chemistry lab. 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 assessing the level of comprehension of the task just completed and the qualityof the results obtained, and from which the lab grade will be drawn.

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.

 

The proposed teaching methodology may experience some modifications depending on the restrictions to face-to-face activities enforced by health authorities. 

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.

Activities

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

Assessment

The evaluation is based on a “continuous evaluation” scheme, comprising the following items:

  1. Lab sessions: A given “Case” will be solved. In groups of 4 people, the students will have to work out, using quantum chemistry software and spectroscopic databases, detailed spectroscopic properties of proposed molecules, present their case in a short oral presentation, and answer questions from the evaluators. The grade will reflect both the quality of the results and presentation, and the individual responses of each student (25%)
  2. Evidences: A certain number of activities including test quizzes and material preparation (Inverse Classroom) will be proposed, spread out along the semester (15%)
  3. Exams: There will be two partial written exams. A minimum weighted average of 5/10 (and a minimum grade of 4 in each partial) is required to count towards the final grade.(60%)
  4. Final recovery exam: A finalexam will be scheduled for those students who have not scored a minimum of 4 on the partial exams. It will only be necessary to recover the partial (or partial) whose grade is lower than 4.

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 (a) and theoretical exams (b) 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.

Student’s assessment may experience some modifications depending on the restrictions to face-to-face activities enforced by health authorities. 

Assessment Activities

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

Bibliography

Basic Texts:

  • C. N. Banwell, E. M. McCash, Fundamentals of Molecular Spectroscopy, 4th Ed., McGraw Hill, 1994. (An old Spanish translation exists: C. N. Banwell, Fundamentos de Espectroscopía Molecular, Ed. del Castillo, Madrid, 1977, ISBN 9788421901526).
  • J. M. Hollas, Modern Spectroscopy, 4th Ed., John Wiley & Sons, 2004 (Does not cover magnetic resonance).

  • 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.

Software

Gaussian09