A Comparative Study of Bond Order and Bond Length Calculations of Some Conjugated Hydrocarbons using Two Different Methods
Manal O. Hamzah
Citation :Manal O. Hamzah, A Comparative Study of Bond Order and Bond Length Calculations of Some Conjugated Hydrocarbons using Two Different Methods International Journal of Advanced Research in Chemical Science 2017,4(3) : 29-42
In the present work, bond lengths and bond orders of a selected set of benzenoid molecules were calculated. The calculations of bond orders were carried out using two different approaches, Pauling and Coulson. The two versions of Pauling equation of bond length that predicted in 1945 and 1960 were used to calculate the bond lengths. A new set of parameters called Rnew was used for calculating the bond lengths. The ratio of force constant F in Pauling equation of bond length of the set of molecules was also calculated. At each value of F (0.05, 0.10, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0, 4.5, 5.0, 10.00, and 0.001), 101 values of Pauling bond orders PBOs and relative bond lengths R were calculated. to determine the best value of F. Then the results were compared.