MOLECULAR SPECTROSCOPY

The course is among the core educational activities of Master's Degree Programme in Sustainable Chemistry and Technologies. The aim of this Master's Degree is to provide an in-depth scientific knowledge and solid understanding of advance aspects, thus allowing the Master’s graduates to rationalize chemical processes and to elaborate and apply original ideas, whether in a context of research or of an applicative/industrial environment.
Within this framework, the course will provide a deep and solid understanding of both the theoretical and the specialist concepts of several spectroscopic techniques belonging to different regions of the electromagnetic spectrum also providing a detailed discussion on some of their modern applications in the fields of chemistry, biochemistry and biology.

At the end of the course students should:
- have a solid Knowledge and deep understanding of the correct spectroscopic formalism to be used, and of the theoretical concepts of both advanced optical and magnetic spectroscopies (the pulse sequences formalism and the corresponding analysis based on product operators), and some of their modern applications (dynamics of chemical processes, studies on atmospheric pollutants in real-time, investigations on surfaces and interphases, adsorption processes, structural determinations and analysis of processes also for biochemical and biological applications);
- be able to apply the correct formalism for analyzing the different spectroscopic phenomena (and their corresponding data in their spectral range). In details, the students will be able to apply physical and quantum-chemical concepts to optical spectroscopies as well as to magnetic spectroscopies (describing the experiment on the basis of the pulse sequences as defined by IUPAC and applying the product operator formalism to both predict the results and improve the sequences also varying the experimental parameters).
- be able to discuss the corresponding spectroscopic techniques and interdisciplinary applications (using all the theoretical concepts treated during the course) for investigating chemical processes, atmospheric pollutants (in real-time), surfaces and interphases, adsorption processes, structural determinations and analysis of processes also for biochemical and biological applications;
- be able also to judge and compare the performances, the issues and the applicability of the different spectroscopic techniques in view of the chemical problems to be solved and/or the researches to be carried out;
- be able to communicate the knowledge learned, the formalism employed, and the results of its application using appropriate terminology;
- be able to learn advanced topics by reading scientific articles.

The students should know (and be able to apply) the basic concepts of calculus (vectors, differential and integral calculus of more than one variable functions), physics (classical electromagnetism), physical chemistry, and spectroscopy (IR spectroscopy and 1H-NMR spectroscopy, and the interpretation of their corresponding spectra) typical of the three-year degree courses in Chemistry .
Besides, the students should know (and be able to apply) the basic concepts of quantum chemistry (to have attained the educational objectives of the corresponding course, possibly but not necessarily having passed the corresponding exam).

BASIC CONCEPTS OF QUANTUM MECHANICS
Eigenvalues and eigenfunctions. Energetic levels and transitions. Energy diagrams. Boltzmann statistics.
Induced absorption, induced and spontaneous emission, and their corresponding Einstein coefficients. Electric and magnetic transition moments. General and specific selection rules. Classification of spectroscopies: optical and magnetic.
INFRARED AND RAMAN SPECTROSCOPIES
Infrared (IR) spectroscopy: harmonic treatment, normal modes and the anharmonic corrections. Basic concepts on Raman spectroscopy, principles and applications. Discussion of some relevant experimental techniques and their application for solving chemical problems, analysis on atmospheric pollutants, and for the studies of surfaces and adsorption processes, orientational analysis of interfacial molecular groups: Cavity RingDown Spectroscopy (CRDS), Attenuated Total Reflection (ATR) IR spectroscopy, Surface Enhanced InfraRed Absorption Spectroscopy (SEIRAS), Reflection-Absorption IR Spectroscopy (RAIRS), and Diffuse Reflectance IR Spectroscopy (DRIFT). SERS and TERS Techniques. Examples and exercises on the different topics.
MAGNETIC SPECTROSCOPIES (NMR)
The nuclear spin and its properties. Bloch phenomenological equations and their solutions in both the laboratory (fixed) axes and the rotating axes. Relaxation processes: spin-lattice and spin-spin mechanisms. Pulses (Hard and Soft) in modern FT-NMR spectroscopy. Experimental measurements of spin-lattice and spin-spin relaxation processes. Product operator formalism. Population and coherences. In-phase and anti-phase magnetization and their dynamic interconversion. Magnetization transfer through scalar coupling. Applications of the IUPAC guidelines for the representation of pulse sequences for solution-state NMR. Spin-echo pulse sequence and heteronuclear coherence transfer using Insensitive Nuclei Enhanced by Polarization Transfer (INEPT). Description of a general bi-dimensional experiment. Correlation SpectroscopY. Description of the Double Quantum Filtered COSY (DQF-COSY) experiment. Parameters of the pulse sequences and their product operator analysis for: HETero-nuclear CORrelation spectroscopy (HETCOR), Heteronuclear Multiple Quantum Coherence (HMQC), Heteronuclear Multiple Bond Coherence (HMBC), DEPT, PGSE, LED/BPLED, DOSY-COSY, MAD, SCALPEL, and PSYCHE. Examples and applications. Presaturation and analysis of pulse sequences WET, WATERGATE, PE-WATERGATE and WASTED. Examples and exercises on the different topics.

Mainly lecture notes and the slides (made by the teacher) available in the Moodle space.
For the optical spectroscopies, the textbook mainly used in the course is
J. M. Hollas, “Modern Spectroscopy”, 4th edition, Wiley, 2003.
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.

Oral examination (about 30’).
It consists in a series of questions about the different topics covered in the course; the student will be asked also to apply the different formalisms for describing a given spectroscopic experiment, and to justify the corresponding outcomes.
Besides, a short presentation (by slides in ppt format, 8 minutes max) on one application of spectroscopy for solving a chemical problem

Lectures coupled to the use of some dedicated software packages, and exercises. Besides, additional materials, e.g. scientific articles, during the lectures. After each lecture, the slides employed (and the corresponding supplementary material together with examples about how to describe the spectroscopic data) will be downloadable from the MOODLE web pages.

Italian

Accessibility, Disability and Inclusion

Accommodation and support services for students with disabilities and students with specific learning impairments:
Ca’ Foscari abides by Italian Law (Law 17/1999; Law 170/2010) regarding support services and accommodation available to students with disabilities. This includes students with mobility, visual, hearing and other disabilities (Law 17/1999), and specific learning impairments (Law 170/2010). In the case of disability or impairment that requires accommodations (i.e., alternate testing, readers, note takers or interpreters) please contact the Disability and Accessibility Offices in Student Services: disabilita@unive.it.

STRUCTURE AND CONTENT OF THE COURSE COULD CHANGE AS A RESULT OF THE COVID-19 EPIDEMIC.

oral

This subject deals with topics related to the macro-area "Climate change and energy" and contributes to the achievement of one or more goals of U. N. Agenda for Sustainable Development