FUNDAMENTALS OF SPECTROSCOPY AND LABORATORY

The course aims to provide students in the Master of Science of “Sustainable Chemistry and Technology” program with a solid theoretical and practical foundation on the main spectroscopic techniques used for the analysis and characterization of chemical systems. Through an integrated approach that combines fundamental and applied aspects, the course addresses spectroscopic methods with a focus on their relevance in the context of characterization of new sustainable materials or produced through innovative processes that aim at a circular economy system.
The training objective is to make the student capable of choosing the most suitable technique to address specific analytical problems concerning organic, inorganic systems and composite materials. The course includes laboratory activities aimed at the practical application of theoretical concepts and the acquisition of familiarity with the analytical techniques covered.

KNOWLEDGE
Upon completion of the course, the student will be able to describe in detail the foundational elements of various optical and magnetic spectroscopies. In addition, the student will have assimilated the knowledge necessary to measure the properties of molecules, (nano)materials and their surfaces by the use of spectroscopic techniques used individually or in a complementary manner. Thus, the student will have thoroughly understood the appropriate formalism, theoretical aspects and characteristic features of some of the modern techniques of optical and magnetic spectroscopies. In addition, the student will be able to correctly describe the different techniques and their interdisciplinary application aspects.

COGNITIVE AND PRACTICAL SKILLS
During the course, the student will learn how to apply the appropriate theoretical formalism for the correct interpretation of spectroscopic data depending on the particular technique employed and the spectral region investigated. The student will then be able to apply the concepts of electromagnetics and quantum mechanics to describe the experiment, analyze the experimental data, evaluate its quality, and optimize the experimental parameters of the measurement.

SOFT SKILLS
Through continuous learning assessment activities and peer learning type pedagogical activities, the student will refine the ability to make complex concepts easily usable through the use of verbal and graphic communication.

DECISION-MAKING
Upon completion of the course, the student will be able to select which spectroscopic technique is best suited to characterize systems of different natures or with the goal of invetigating specific characteristics.

COMMUNICATION SKILLS
The student will refine the ability to communicate clearly the information learned and describe the results obtained from the application of spectroscopic techniques with appropriate language.

It is required that students know (and be able to use) the basic concepts of mathematical analysis (vectors, differential calculus, and integral of functions of several variables), elements of physics (classical electromagnetism), physical chemistry, and spectroscopy (with respect to the interpretation of IR spectra and one-dimensional NMR spectra) typical of three-year chemistry degree programs. A basic knowledge of quantum chemistry concepts is also required.

THEORETICAL PART.
RECALLS OF BASIC CONCEPTS. Hilbertian vector spaces, Hermitian operators and their properties. Schrödinger equation dependent and independent of time. Electromagnetic radiation, its formal description, polarization state. Light-matter interaction.
UV-VIS ABSORPTION AND FLUORESCENCE/PHOSPHORESCENCE SPECTROSCOPY. Electronic transitions. Selection rules. Lambert-Beer's law. Jablonski diagram. Stokes shift. Photoluminescence in molecules and materials. Steady state vs time-resolved methods. Energy transfer and quenching phenomena. Polarization studies.
IR ABSORPTION SPECTROSCOPY. Molecular vibrations. Harmonic oscillator spectroscopy. Extension to the case of polyatomic molecules. Normal modes of vibration. Selection rules.
RAMAN SPECTROSCOPY, SERS, TERS. Stokes, anti-Stokes and Rayleigh type scattering. Selection rules. Resonance condition or pre-resonance. Difference between IR and Raman spectroscopy. Introduction to localized surface plasmon resonance. Hot spots. Coupling with AFM.
X-RAY-BASED SPECTROSCOPIES. X-ray fluorescence (XRF): Ionization and X-ray emission. Photoelectric effect spectroscopy (XPS): Recall of photoelectric effect, binding energy, kinetic energy, work function.
NUCLEAR MAGNETIC RESONANCE (NMR) SPECTROSCOPY. Spin angular momentum operators. Precession motion of the spin system and Larmor frequency.

LABORATORY.
Four laboratory experiences will be conducted focusing on the following techniques: UV-VIS absorption spectroscopy, fluorescence, IR, Raman and NMR.

Mainly lecture notes and the slides (made by the teacher) available in the Moodle space.

For the quantum mechanics part, the textbook mainly used in the course is
- D. J. Griffiths, “Introduction to Quantum Mechanics”, Cambridge University Press, 2nd edition, 2016.
For the optical spectroscopies, the textbooks mainly used in the course are
- J. M. Hollas, “Modern Spectroscopy”, 4th edition, Wiley, 2003.
- J. R. Lakowicz, “Principles of Fluorescence Spectroscopy”, 3rd edition, Springer, 2006.
- W. Struve, “Fundamentals of Molecular Spectroscopy”, Wiley, 1989.
For the magnetic spectroscopies, the textbook mainly used in the course is
- N. E. Jacobsen “NMR SPECTROSCOPY EXPLAINED: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology”, John Wiley & Sons, 2007.

The evaluation will entail a written test, lab reports, and a short presentation.

WRITTEN TEST (50%, 90 min): the student will have to answer open-ended and multiple-choice type questions, demonstrating that he/she has understood, assimilated and developed skills in reworking theoretical concepts. The student must also demonstrate the ability to comparatively evaluate the applicability, problems and performance of different spectroscopic techniques according to the problem to be addressed and/or the research to be conducted. During the examination, the use of scientific calculators is allowed.

LABORATORY REPORT (30%): the student will be required to write, in groups of two or three, reports of laboratory experiences using the template provided by the teacher in Moodle.

ORAL PRESENTATION (20%, 10-15 min): the student will be required to prepare a short oral presentation (8 min) on a scientific article in which use is made of one or more spectroscopic techniques studied during the course. The article will be agreed with the instructor during the course. The format of the presentation will be in PPT or PDF, using the template provided by the teacher in Moodle. Through this presentation, the student will demonstrate the ability to contextualize the topics learned during the course within research topics, using appropriate language and critical thinking in analyzing the reported results. Access to this part of the exam is contingent upon passing the written test (mark of at least 18/30).

written and oral

The final grade, expressed in thirtieths, is composed of a weighted average of the grades obtained in the written test (50 percent), laboratory reports (30 percent) and oral presentation (20 percent).

For the final grade, the following grading grid will be employed.

Scores in the 18-24 range. The student shows adequate understanding of at least four of the spectroscopic techniques covered in the course. The student is able to discuss at least qualitatively and with mostly appropriate language with the theoretical aspects of said techniques (during the written test, reports and presentation). The student is able to identify in scientific articles some of the elements studied during the course. They also demonstrate sufficient independence of judgment and ability to apply them to address practical problems.

Scores in the 25-28 range. The student shows adequate understanding of all spectroscopic techniques covered in the course. The student is able to discuss qualitatively and quantitatively–with appropriate language–the theoretical aspects of said techniques (during the written test, reports and presentation). The student is able to identify in scientific articles most of the elements studied during the course. They also demonstrate good independent judgment and ability to apply them to address practical problems.

Scores in the 29-30 range. The student shows great and in-depth understanding of all spectroscopic techniques covered in the course. The student is able to deal qualitatively and quantitatively, with appropriate language, with the theoretical aspects of said techniques (during the written test, reports and presentation). The student is able to identify in scientific articles the elements studied during the course in a timely and rigorous manner. They also demonstrate great autonomy of judgment and ability to apply them to address practical problems, identifying complementarities in the use of different techniques.
For the award of Honors, the evaluation on all the above points and aspects must be excellent.

Frontal course organized in lectures (conducted through the combined use of blackboard and slide show in PPT and/or PDF format), including examples of application of programs for visualization of the concepts described and interpretation of spectra. Exercises on the various topics covered and examples from scientific articles will be introduced. Peer-teaching sessions will also be utilized. Laboratory activities will be conducted, including preparation of samples for spectroscopic analysis, acquisition and interpretation of spectra, and preparation of reports in a cooperative manner.
Classroom lectures will be interactive and will include student solving (also using specific applications and software) of exercises and problems; students will be guided by the lecturer in understanding the exercises and problems assigned to them. Students will be required to present and discuss in class solutions to the assigned exercises and problems.
Course materials will be made available on the university's Moodle platform. These materials include: slides used during lectures, any additional material, and templates for preparing lab reports and oral presentations.

This subject deals with topics related to the macro-area "Circular economy, innovation, work" and contributes to the achievement of one or more goals of U. N. Agenda for Sustainable Development