Explain the reasons for modelling molecules and reaction intermediates on computers.

Computer Applications in Chemistry

GENERAL OBJECTIVES:

1. Be able to use chemistry drawing packages such as "ChemDraw" or "ISIS Draw".

2. Be able to use molecular modelling packages such as "Chem3D" or similar

3. Be able to use specialist graph plotting and analysis software packages such as "Origin", "Sigmaplot", "Igor" or similar.

Students should be able to:

1. launch the drawing package, create new documents, save documents and open existing documents.

2. use menus to set or select drawing preferences such as bond length, bond angles, line width, page set up, etc.

3. select drawing tools from the menus to draw new bonds, add new bonds, and construct drawings of very simple organic molecules

4. print the drawing.

5. draw double and triple bonds

6. draw rings by using the appropriate ring tool or template from the menus

7. draw fused rings by using the same ring tools as above

8. add atom labels to drawings/repeat atom labels and delete atom labels

9. add captions to drawings

10. Format text

11. use orbital tools to select and draw orbitals

12. use chemical symbol tools to select and draw lone pairs, radicals, and charges.

13. select and use the appropriate tools to draw: reaction arrows, arcs, and other shapes.

14. use the eraser tool to delete individual bonds, charges, arrows, etc.

15. select objects by using the selection tool