Computers in Chemistry II (WS 2004/05): Exam

1. Molecular Modelling
2. Chemical Datenbases
3. Computer-aided Spectroscopy

Subjects in detail:

• What is "molecular modelling", what are its purposes, name at least one computer program.
• What is the criterion for the "best" calculated structure?
• Which methods are used in typical "molecular modelling" programs?
• Explain "minimization" and "conformer search".
• What is the special feature of a transition state (activated complex), how can the course of a reaction be visualized?

• Name a few chemical databases and explain their purposes.
• How can you find the synthesis of a known organic compound?
• What is the difference between "substructure search" and "exact search"?
• What is the "Cambridge Structural Database" and "quest"?

• Name a computer program for processing experimental NMR spectra, explain the essential steps starting from an experimental "FID" and the advantages as compared to a conventional hardcopy.
• What is "SpecTool", what features are particularly useful?
• Explain purpose, workings and problems of a structure generator ("MolGen").