Computation with DRAGON
The tool that was used to compute the values is DRAGON, which is a freeware; this
particular tool computes about 1481 parameters for a given molecule.
Experiment:
The input for this tool is a .sdf file which contained the following
molecules.
1. Phenol
OH
2.
OH
3.
OH
4.
OH
5.
OH
OH
The above structures are given as an input for the dragon tool in the standard SDF
format, and the constitutional parameters were computed. One of the constitutional
parameters includes the parameter Aromatic bond.
Results obtained from the DRAGON for the above molecules with respect to the
Aromatic bond looks like this.
1. First molecule (Phenol): The number of aromatic bonds = 0
2. Second molecule: The number of aromatic bonds = 2
3. Third molecule: The number of aromatic bonds = 4
4. Fourth molecule: The number of aromatic bonds = 4
5. Fifth molecule: The number of aromatic bonds = 7
Query :
1. What is this aromatic bond?
2. How is the aromatic bond calculated?
3. Why is it that the phenol molecule (1) does not contain an aromatic bond?