Quantum Chemical Calculations of NMR Parameters and NBO for theoretical study of the anticancer drug Cyclophosphamide structure by DFT method

Cyclophosphamide is a medication use to hold up with the growth and extend of tumor cells and treat cancersand autoimmune disorders.This work reports the study of anticancer drugs with density functional theory (DFT) andelectronic structures.Its structure was optimized with B3LYP/6-311G* level in the gas phase and different solvents(SCRF calculation). NMR parameter, NBO analysis, HOMO and LUMO, HOMO-LUMO band gap, thermodynamicproperties, and the electronic chemical potential (μ) were calculated. The results indicated that the Cyclophosphamidein water solvent is more stable than the gas phase or other solvents.

کلیدواژه ها:

Cyclophosphamide ، NBO ، NMR parameter ، HOMO-LUMO gap ، DFT