ORGANIC PHYSIC CHEMISTRY

ORGANIC PHYSIC CHEMISTRY

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Last update 29/07/2020 14:42
Code
90654
ACADEMIC YEAR
2020/2021
CREDITS
6 credits during the 1st year of 9018 Chemical Sciences (LM-54) GENOVA
SCIENTIFIC DISCIPLINARY SECTOR
CHIM/02
LANGUAGE
Italian
TEACHING LOCATION
GENOVA (Chemical Sciences)
semester
2° Semester
Teaching materials

AIMS AND CONTENT

LEARNING OUTCOMES

The course aims to illustrate simple applications of modern Quantum Chemistry to Organic Chemistry and in particular to develop concepts and the application of qualitative and semi-quantitative methods for the description of the reactivity of organic molecules.

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.

PREREQUISITES

A review of the subjects related to the teaching of Physical Chemistry 3 of the three-year course may be useful, with particular reference to the method: variational, perturbative and to the LCAO theory. Also are required the knoweledge of the Mathematical and Physics teachings of the first years.

Teaching methods

The teaching corresponds to 48 hours of lectures, held in Italian (please note that there is also an individual and effective study commitment of 102 hours).

In this context, at the discretion of the teacher, self-tests (open-ended, multiple-choice questions or numerical exercises) and / or iterative or non-iterative auxiliary materials are uploaded on the aulaweb page, in order to facilitate the individual study of the students.

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.Gaussian, depending on the time available).
  •  Interpretation of the output of a typical quantumchemical software (Gaussian, depending on the time available).

RECOMMENDED READING/BIBLIOGRAPHY

  1. R.B. Woodward e R. Hoffmann: The Conservation of Orbital Symmetry.
  2. I. Fleming: Frontier Orbitals and Organic Chemical Reactions.
  3. T. A. Albright, J.K. Burdett e M. Whangbo: Orbital Interactions in Chemistry.
  4. A. Szabo e N.S. Ostlund: Modern Quantum Chemistry.

TEACHERS AND EXAM BOARD

Ricevimento: All working days, by appointment.

Exam Board

MASSIMO OTTONELLI (President)

MARINA ALLOISIO

MAURIZIO FERRETTI (President Substitute)

MARCELLA PANI (Substitute)

CRISTINA ARTINI (Substitute)

LESSONS

Teaching methods

The teaching corresponds to 48 hours of lectures, held in Italian (please note that there is also an individual and effective study commitment of 102 hours).

In this context, at the discretion of the teacher, self-tests (open-ended, multiple-choice questions or numerical exercises) and / or iterative or non-iterative auxiliary materials are uploaded on the aulaweb page, in order to facilitate the individual study of the students.

LESSONS START

From 01 March 2021 (according to the timetable shown on the website http://www.chimica.unige.it/didattica/Home_SC and / or https://corsi.unige.it/9018)

EXAMS

Exam description

The oral examination is conducted by two tenured professors and has a duration of at least 45 minutes.

Warning! In variation to the normal practice adopted in the CCS, for this course (for the purpose of better organizational management of the exam), enrollment must be made 5 working days before the exam date.

The exam consists of three blocks of two questions (relating  to the Conservation of Symmetry including related topics and to the Theory of Frontier Orbitals including related topics,respectively) of increasing difficulty aimed at verifying the candidate's knowledge, skills and abilities.

The first block, knowledge check, corresponds to 18 points out of 30.


The second block, skills check, corresponds to 8 points out of 30.


The third block, abilities check, corresponds to 4 points out of 30.

Assessment methods

The oral exam is aimed at verifying the achievement of an adequate level of knowledge of the topics developed / discussed during the lessons and the ability to use the correct terminology combined with the consistency of exposure of the concepts and methodologies described in the teaching.

In particular, through a series of questions of increasing difficulty, the candidate's ability to apply the theory of Conservation of Symmetry and the theory of Frontier Orbitals will be assessed in the description of the reactivity properties of molecules in relation to specific model cases and / or exercises.  As indicated in the exam descriptions, these are three blocks of questions; the first aimed at verifying the acquisition of the notional contents of the course (knowledge), the second aimed at verifying the ability to apply these contents to model exercises (skills) and finally the third aimed at verifying the candidate's ability to solve exercises of a general nature, relating to molecular reactivity, applying the knowledge and skills acquired (abilities).

Overcoming the first block allows the candidate to acquire a maximum of 18 out of 30 points (therefore a maximum score of 18/30). If the score obtained in this phase is such as not to guarantee sufficiency as a final grade, the commission will invite the candidate to withdraw and deepen the study of the subject also making use of further explanations by the teacher before repeating the exam.

Overcoming the second block allows the candidate to acquire a maximum of 8 out of 30 points (therefore, also considering the previous block, with a maximum score of 26/30).

Overcoming the third block allows the candidate to acquire a maximum of 4 out of 30 points (therefore, also considering the previous block, with a maximum score of 30/30).

The candidate has the right to decide whether to face the two blocks following the first one or to stop and obtain the total score obtained as a vote.

Examples of a possible exam course:

Case (a) the candidate does not fully pass the first block. The score acquired and the progress of the exam is such as to make the commission believe that the minimum score of 18/30 cannot be acquired; the candidate is invited to withdraw.

Case (b) the candidate fully passes the first block, acquires the score of 18/30. He decides to move on to the second block which does not fully pass acquiring a vote between 18-26 / 30 and decides not to continue. The score obtained will correspond to the final mark.

Case (c) the candidate fully passes the first block, acquires the score of 18/30. He decides to move on to the second block which he does not pass fully, acquiring a score between 18-26 / 30 and decides to want to move on to the third block. In this case you will be able to acquire a maximum of 4 out of 30 points, and the total score obtained will correspond to the final mark.

Note: if the candidate decides not to follow the commission's invitation to withdraw (if the need arises) and the final mark obtained is insufficient, it will be registered.