Computational Chemistry
 

Homework 1: 

 
 
1. Write down condensed and molecular formula for the following compounds:
 
(a) Pentane:
 
     H   H  H   H  H
      |     |    |     |    |
H--C--C--C--C--C--H
      |     |    |     |    |
     H   H  H   H  H

 

(b) Amino acid, glycine:
 
     H   H   O
      |     |    ||
H--N--C--C--O--H
      |     |
     H   H
 
(c) Methylamine:
 
     H
      |
H--C--N--H
      |     |
     H   H
 
(d) How many bonds are connected to a C, N, O or H atom? (You may have noticed that the same number of bonds are connected to an atom of the same element).

2. In each of the following pair of bonds, predict which is shorter:

(a) C=O or C--C
(b) C=N or C=O
(c) C-H or N-H
(d) N-H or O-H
 
 

3. What are the graphic models used to represent the 3D structure of a chemical compound?
 

4. What are the steps in ISIS draw to save a XYZ coordinate file into a .mol file?

5. Describe the steps to use the delete key to delete an object in ISIS draw.