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 Function of building up molecules



You can easily build up 2D molecules in the Molecule Window of MolWorks by using a mouse. You can also build up reasonable 3D molecules using the clean-up function and can change the atomic symbol and the bond order.
You can select wire style or ball & stick style for molecular display.

Let's build up the acetaldehyde molecule as an example.

1. Start MolWorks and select "New" from the "File" menu.

2. The Molecule Window is shown.

3. If you click in the Molecule Window, a carbon atom is shown, If you now move the cursor, a white line from the carbon atom is shown.

4. If you click on the Molecule Window, the second carbon atom is connected to the first carbon atom with a single bond (as shown). You can click and draw a third carbon atom the same way. The "C-C-C" molecule is drawn.

5. Click the second carbon atom again while the white line from the third carbon atom is displayed.

6. The bond connecting the second atom with the third atom is changed from a single bond to a double bond. The "C-C=C" molecule is shown.

7. Let's change one carbon atom to an oxygen atom. Click the "Edit" menu and select "Atom" from the "Select" pull-down menu.

8. Click the third carbon atom. The selected atom is shown as the yellow circle. If you select "Oxygen" from the "Atom Type" menu, the selected atom is changed from a carbon to an oxygen.

9. If you click , hydrogens are added to the molecule automatically. If you click , the molecule is approximately optimized.



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