2023-2024 / CHIM0707-1

Physical organic chemistry


25h Th

Number of credits

 Master in chemistry (120 ECTS)3 crédits 


Jean-Christophe Monbaliu

Language(s) of instruction

French language

Organisation and examination

Teaching in the second semester


Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

This course illustrates the application of computational chemistry for understanding and rationalizing mechanisms and selectivities in synthetic organic chemistry.

Chap. I Introduction to computational chemistry for organic synthesis

Chap. II Description of molecular systems and mechanisms

Chap. III Conformational analysis

Chap. IV. Capturing transition states

Chap V. Electronic analysis: NBO and orbitals



Learning outcomes of the learning unit

  • Discover the use of Gaussian and Gaussview, as well as other computational chemistry softwares
  • Get familiar with the fundamental concepts of physical organic chemistry
  • Rationalize reactivity and selectivity in organic chemistry
  • Get a finer and deeper understanding of mechanisms and their governing parameters
  • Determine and study structure-(re)activity relationships

Prerequisite knowledge and skills

Bachelor or/and Master background in organic chemistry, physical organic chemistry and Quantum Chemistry is necessary.

Planned learning activities and teaching methods

  • Lecture (30%): Delivery of theoretical background and recent examples from the literature in a lecture format. Slides are available to the students. Possibility of e-learning (online additional references and resources);
  • Group/homework (70%): Participatory learning, exercises.

Mode of delivery (face to face, distance learning, hybrid learning)

Delivery of material in a lecture format, face-to-face. Possibility of e-learning (online additional references and resources);

Recommended or required readings

  • J. B. Foresman and A. E. Frisch, Exploring Chemistry with Electronic Structure Methods, 3rd ed., Gaussian, Inc.: Wallingford, CT, 2015.
    ISBN: 978-1-935522-03-4
More readings:

  • Modern Physical Organic Chemistry, E. V. Anslyn, D. A. Dougherty, University Science Books, 2006 (ISBN 978-1-891389-31-3)
  • Stereoelectronic effects, A. J. Kirby, Oxford University Press, 1996 (ISBN 978-0-198558-93-4)
  • Modern Solvents in Organic Synthesis, P. Knochel (Ed.), Springer, 1999 (ISBN 3-540-66213-8)
  • Recent literature (appropriate references will be delivered to illustrate the lectures)
  • Slides will be made available to the students.  Additional resources are available online (MyULiège)

Written work / report

Additional information:


Written dissertation on a related topic (selection of an article in the primary literature)

Work placement(s)

Organisational remarks and main changes to the course

This course will be taught either in French or English, depending on the attendance. Slides are in English.


jc.monbaliu@ulg.ac.be (Jean-Christophe Monbaliu)

Association of one or more MOOCs

Items online

Physical Organic Chemistry: a practical introduction to computational chemistry
Physical Organic Chemistry: a practical introduction to computational chemistry