Chemical sciences
Study-unit Code
In all curricula
Stefano Santoro
  • Stefano Santoro
  • 42 ore - Stefano Santoro
Course Regulation
Coorte 2021
Learning activities
Attività formative affini o integrative
Academic discipline
Type of study-unit
Opzionale (Optional)
Type of learning activities
Attività formativa monodisciplinare
Language of instruction
This course is an introduction to the computational techniques that find wider application in organic chemistry, and in particular in the investigation of reaction mechanisms. A relevant part of the course will be dedicated to the analysis of the environmental impact of chemical processes through life-cycle assessments (LCA).
Reference texts
Slide handouts will be provided, in electronic form, to all the attendants.
Educational objectives
This course should illustrate to students the utility of modern computational approaches in the practice of organic chemistry. The students will be guided through the use of these approaches and will be provided with the necessary knowledge to critically assess the results of computational studies.
Main knowledge acquired will be:
- Basic theoretical principles of quantum chemistry;
- Basic principles of Hartree-Fock theory, post-HF methods, semiempirical methods and DFT;
- Principles of the application of computational techniques to the construction of potential energy reaction profiles;
- Limits and accuracy of computational methods;
- Principles of life-cycle assessments.
The main competences (i.e. the ability to apply the acquired knowledge) will be:
- Being able to interpret the results of a computational investigation of a reaction mechanism;
- Being able to recognize the limits and the accuracy of the computational methodologies discussed in the course;
- Being able to evaluate the applicability of a computational methodology to a given problem in organic chemistry;
- Being able to relate the results of a computational mechanistic study with experimental results;
- Being able to understand the results of a life-cycle assessment for a chemical compound and to compare two or more alternative chemical processes through LCA.
In order to be able to understand the topics of the course a basic knowledge of organic chemistry is required (Organic Chemistry I and II).
Teaching methods
The course is organized as follows:
- lectures on all the subjects of the course
- computer exercises
Other information
Learning verification modality
The exam consists in an oral interview of about 30-40 minutes. The exam is aimed at assessing the ability of the student in understanding and applying modern computational techniques to organic chemistry problems.
The overall evaluation will consider the following aspects: correctness of the answers, ability to elaborate and connect different concepts, property of language, with a relative importance of 60%, 20% and 20%, respectively.
Extended program
Theoretical introduction. Models and approximations. Fundamental equations in quantum chemistry. Born-Oppenheimer approximation. Variational principle. LCAO and basis sets. Hartree-Fock method (HF). Post-HF methods (CI, coupled-cluster, Møller-Plesset). Semiempirical methods. Density functional theory (DFT). Dispersion. QM/MM hybrid methods. Solvation. Kinetic simulations. Transition state theory. Construction and analysis of potential energy surfaces. Population analysis. NBO and AIM methods. Prediction of NMR spectra.
Brief recap on the principal experimental techniques used for the investigation of organic reaction mechanisms. Connections between experimental and computational results.
Examples of application of computational techniques to the study of reaction mechanisms in organic chemistry. Organocatalytic reactions promoted by bases, amines, carbenes, Brønsted acids or bifunctional catalysts. Transition metals catalyzed cross-coupling reactions. C-H functionalization reactions.
Introduction to life-cycle assessment (LCA). Definition of goal and scope. Functional units and system boundaries. Life cycle inventory. Unit processes and allocation methods. Impact assessment. Characterization and impact categories. Interpretation of the results. Examples of applications in organic chemistry.
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