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 year2023
Period
KW1  (04/09/2023 to 05/11/2023)
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 (20%)
  • Mini-project (45%)
  • written exam (40%)
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
Exercises
Test weight2
Test typeAssignment
OpportunitiesBlock KW1, Block KW2

Project
Test weight4
Test typeProject
OpportunitiesBlock KW1, Block KW2

Exam
Test weight4
Test typeExam
OpportunitiesBlock KW1, Block KW2