Thermochemical investigation of imatinib anticancer drug

Three theoretical methods were used for the calculation of thermochemical parameters of imatinib anticancer drug. We used Gaussian 98 for IR calculations by using three differentlevels of RHF, B3LYP and SVWN theories using 6-311G and 6-311++G** basis sets . In each case, we were focused on finding the optimal quantum chemical model through either fitting these theoretical data with experimental measurements or comparing amongst theoretical data.For IR frequency calculations, the absence of imaginary frequencies indicated the stationary points correspond to minima on the potential energy surfaces. In addition, the thermochemical parameters including thermal energy, entropy, Gibbs free energy and entropy of compounds have been computed and based on these obtained data the structural stabilities of these drugs have been discussed

Keywords:

Imatinib , Anticancer drug , Thermochemical , Gaussian