Property Prediction

Practical 2

Aim:

To calculate a variety of properties such as, bond lengths, partial charges, formation energies and bond angles of a series of small
molecules using Scigress. Using these calculations, we can draw conclusions and analyse trends in dipole moment and in gas phase
acidity.

Justification of Level of Theory:

The level of theory used- PM3 semi empirical method. This method takes valence electrons into account, which enables us to
describe systems where it is necessary to know where the electrons are located (i.e. Thermodynamics). This method is used instead of classical
force field as it allows us to obtain more accurate calculations of the properties. It is also a faster method than the ab initio method.

Conclusion:

1
The higher the proton affinity, the weaker the acid, the stronger the base will be in the gas phase. There is a negative correlation
between the proton affinity and the gas phase acidity. As the proton affinity increases the gas phase acidity decreases (more acidic).
This is because, the compounds become more acidic when releasing H+. Additionally, the there is a positive correlation between the
proton affinity and bond length, as the bond length increases the affinity also increases. The bond length affects the position of the
proton; this is due to the increase in distance between two covalently bonded atoms. Which in turn, causes a weaker pull between
the two atoms making it easier to dissociate a proton from a hydrogen compound in the gaseous state. Furthermore, the bond
length has an effect on the gas phase acidity and basicity. As bond length decreases, acidity increases, this is evident through the
molecule HF. Conversely, CH4 has the longest bond length, this in turn makes it basic.

There is a negative correlation between the bond length, bond angle, with respect to electronegativity: as bond length and angle
decrease the electronegativity increases. This is because, more electronegative atoms have a greater pull of electrons towards itself
which in turn, causes the bond angle and length to decrease. Moreover, the higher the electronegativity of an atom, the bigger the
dipole is. This is due to the greater difference in partial charges.