NWI-MOL106
Applied Quantum Chemistry
Course infoSchedule
Course moduleNWI-MOL106
Credits (ECTS)3
CategoryBA (Bachelor)
Language of instructionEnglish
Offered byRadboud University; Faculty of Science; Moleculaire Wetenschappen;
Lecturer(s)
PreviousNext 1
Lecturer
K.J. Houthuijs
Other course modules lecturer
Lecturer
dr. J.K. Martens
Other course modules lecturer
Lecturer
prof. dr. J. Oomens
Other course modules lecturer
Examiner
prof. dr. J. Oomens
Other course modules lecturer
Coordinator
prof. dr. J. Oomens
Other course modules lecturer
Academic year2020
Period
KW1  (31/08/2020 to 01/11/2020)
Starting block
KW1
Course mode
full-time
Remarks-
Registration using OSIRISYes
Course open to students from other facultiesYes
Pre-registrationNo
Waiting listNo
Placement procedure-
Aims
After this course, the student is able to:
  • Perform quantum chemical Molecular Orbital calculations
  • Interpret the results using Frontier Orbital theory to predict structure and reactivity of molecules
  • Use Hűckel theory in reactions where the effect of orbital symmetry is dominant
  • Explain differences in reactivity with the "Activation Strain Model"
Content
The focus of this course is the application of quantum chemical calculations to organic reactions. The approach will be qualitative rather than mathematical - the derivation of Hartree-Fock theory is given in the master course "quantum chemistry", NWI-MOL406.
In the lecture topics of the book of Ian Fleming (see below) will be treated. In the computer class, the  student will apply the theory to chemical problems. The software will be available through a web-interface. The "Activation Strain Model" is explained in a lecture.

Instructional Modes
Level

Presumed foreknowledge
Chemical bonding (NWI-MOL056)
Test information
  • assignment (10%)
  • presentation (15%)
  • mini-project (25%)
  • written exam (50%) A schedule for the presentations is made in the beginning of the course. Deadlines for reports will be given on the website.
  • Specifics
    Website: www.theochem.ru.nl/aqc This course will be taught in Dutch or English, depending on the preferences of the participants. Computerlab may be rescheduled on Fridays.
    Required materials
    Book
    Molecular Orbitals and Organic Chemical Reactions, Student Edition, Ian Fleming, (Wiley, 2009)
    ISBN:9780470746608

    Instructional modes
    Lecture

    Practical computer training

    Tests
    Exercise set 1
    Test weight2
    Test typeAssignment
    OpportunitiesBlock KW1, Block KW2

    Exercise set 2
    Test weight3
    Test typeAssignment
    OpportunitiesBlock KW1, Block KW2

    Project
    Test weight5
    Test typeProject
    OpportunitiesBlock KW1, Block KW2