A TD-DFT Study Of Ihe Thermodynamic Properties of Bropirimine Anti-Cancer Drug

One of the major causes of cancer deaths worldwide. Despite the progress of science and technology, mankind still has failed to cure this disease. In this work, investigated, geometric parameter anti-cancer drug Bropirimine at the PBE1PBE level of theory with 6-311++G (2d,2p) basis set in gas phase and water , ethanol solution phase in ground and excited state.Thermodynamic properties, the relative energy, dipole moment, Structural parameters, gap energy, Molecular orbital of HOMO and LUMO, thermodynamic was obtained.

کلیدواژه ها:

Bropirimine ، PBE1PBE ، Excited state