Applied Theoretical Chemistry

Course manual 2017/2018

Course content

Theoretical Chemistry has become an integral part of modern chemistry. Numerous properties can be computed with chemical accuracy, thus, enabling one to study or predict quantities that are hardly or not al accessible through experimental techniques. But with this, the potential of theoretical chemistry is still not exhausted. In order to design syntheses, catalysts or pharmacologically active molecules in a more rational fashion (i.e., instead of using a trial-and-error approach), it is of crucial importance to combine accuracy with solid and profound insight into the underlying mechanisms in the electronic structure. This holds true also if such investigations are done in the form of computational chemistry. Such insight can be obtained through detailed analyses of the computed wavefunction and bond energy. The purpose of this course is to acquire the skills that one needs for a minute understanding of the nature of a chemical phenomenon. Here, the molecular orbital (MO) model contained in the so-called Kohn-Sham density functional theory plays a pivotal role.

Study materials

Literature

• Parts of: T.A. Albright, J.K. Burdett, M.-H. Whangbo, 'Orbital Interactions in Chemistry', Wiley-Interscience, New York, 1985.
• Parts of: F.M. Bickelhaupt, E.J. Baerends, Kohn-Sham, ' Density Functional Theory: Predicting and Understanding Chemistry', in: Rev. Comput. Chem..
• K.B. Lipkowitz, D.B. Boyd, Eds., Wiley-VCH, New York, Vol. 15.

Objectives

The student is able to know and understand the basic concepts and formulas of quantitative molecular-orbital theory and how this is linked to Kohn-Sham DFT
The student is able to identify a research problem and translate it into a formula and computational-chemistry research question
The student is able to design a research strategy for obtaining basic computational-chemistry required as a first step to answering the research question (structures, stability, potential energy surfaces)
The student is able to analyse and interpret bonding mechanisms, reaction-barriers and reaction-profiles in order to provide a causal relationship between the computed properties of a molecule or reaction system (structure, stability, reactivity) and the electronic structure of molecular fragments and/or reactants.

Teaching methods

• Lecture
• Working independently on e.g. a project or thesis

Learning activities

Attendance

The programme does not have requirements concerning attendance (OER-B).

Assessment

Fraud and plagiarism

The 'Regulations governing fraud and plagiarism for UvA students' applies to this course. This will be monitored carefully. Upon suspicion of fraud or plagiarism the Examinations Board of the programme will be informed. For the 'Regulations governing fraud and plagiarism for UvA students' see: www.student.uva.nl

Course structure

Additional information

Recommended prior knowledge: BSc Scheikunde or BSc Farmaceutische Wetenschappen.

Contact information

Coordinator

• prof. dr. F.M. Bickelhaupt