Investigation anti-cance drug carmofur. A TD-DFT QuantumChemical study

In this study, Density functional theory (DFT) and Time-depend Density functional theory (TDDFT) calculations at PBE1PBE/6-311++G(2d,2p) level have been used to investigate of thermodynamic properties and Structural parameters the ground and excited states of anti-cancer drug carmofur in gas phase.The calculated frequencies data, the relative energy, dipole moment, energy gap and highest occupied molecular orbital (HOMO) and the lowest unoccupied (LUMO) energies Show that charge transfer occurs within the molecule Investigated on find stable form.

کلیدواژه ها:

Dept. of Chemistry ، Payame Noor University ، P.O. Box 19395-3697 ، Tehran ، Iran