• Aims and content
    • LEARNING OUTCOMES

      The course aims to illustrate the simplest applications of modern quantum chemistry to organic chemistry: concepts and use of qualitative/semi-quantitative methods for the description of chemical reactions.

      AIMS AND LEARNING OUTCOMES

      In particular,  will be provided the elements to rationalize organic reactivity through symmetry properties (Woodward-Hoffmann rules) of the reactants and/or products, or by the analysis of the reaction profile (Frontier orbitals theory). It will also be provided (depending on the time available) of the the basic elements of quantum mechanics aimed at the description of ab-initio and semi-empirical methods used for the calculation of molecular properties.

      SYLLABUS/CONTENT
      • Introduction: definition of: transition state,  activated complex, reaction profile, methods for predicting the rectivity of a molecule.
      • Symmetry (notes), non-intersection rule.
      •  Molecular orbital symmetry conservation: construction of correlation diagrams for some typical types of reactions (cycloadditions, electrocyclic reactions).
      • Theory of frontier orbitals: Klopman-Salem equation demostration.
      • Applications of the Klopman-Salem equation (eg derivation of the Woodward-Hoffmann rules, HSAB theory).
      • Recalls of basic concepts of quantum mechanics.
      •  Ab-initio and semi-empirical methods (notes).
      •  Modeling of chemical-physical properties of molecular systems.
      •  Interpretation of the output of a typical quantumchemical software (Gaussian, depending on the time available).
      RECOMMENDED READING/BIBLIOGRAPHY
      1. A. Szabo e N.S. Ostlund: Modern Quantum Chemistry.
      2. R.B. Woodward e R. Hoffmann: The Conservation of Orbital Symmetry.
      3. I. Fleming: Frontier Orbitals and Organic Chemical Reactions.
      4. T. A. Albright, J.K. Burdett e M. Whangbo: Orbital Interactions in Chemistry.
      5. J. B. Foresman e A. Frisch: Exploring Chemistry with Electronic Structure Methods.
  • Who
  • How
    • TEACHING METHODS

      Traditional lessons

      EXAM DESCRIPTION

      Oral examination.

      ASSESSMENT METHODS

      It is evaluated the student's ability to apply the methods studied, in the description of the molecules reactivity properties, by discussing specific cases combined with an audit of the depth and coherency of the knowledge and methodolgy described in the course. The oral examination is conducted by two faculty members and has a duration of at least 30 minutes.

  • Where and when
    • OFFICE HOURS FOR STUDENTS
      Massimo Ottonelli

      All days, by appointment.

      Sessions
      Date Time Type Place Notes
      14 febbraio 2018 10:00 Orale Genova
      21 giugno 2018 10:00 Orale Genova
      5 luglio 2018 10:00 Orale Genova
      26 luglio 2018 10:00 Orale Genova
      4 settembre 2018 10:00 Orale Genova
      19 settembre 2018 10:00 Orale Genova
      16 ottobre 2018 10:00 Orale Genova
      18 dicembre 2018 9:20 Orale Genova Su richiesta di alcuni studenti ho attivato il presente appello straordinario. Ricordo che in base al Manifesto degli studi di Scienze Chimiche "Possono essere previsti appelli ulteriori durante il periodo delle lezioni soltanto per gli studenti che abbiano già frequentato tutti gli insegnamenti necessari per laurearsi". Al fine di poter verificare la predetta situazione, contrariamente al default previsto sul calendario saranno accettate SOLO le iscrizioni effettuate entro le ore 25:59 del 14-12-2018.
  • Contacts