Using the PM3 method, the interactions between chlorpromazine (CPZ) with 2'-deoxyguanosine-5'-monophosphate (dGMP) were examined. We obtained the optimized geometrical structure of each CPZ, dGMP and a CPZ-dGMP system in both aqueous-phase and gaseous-phase and investigated their geometric and electric changes and Force calculation. By Force calculation, three vibrations at 835, 800 and 737 cm-1 were assigned to the antisymmetric and symmetric P-O stretching vibration of PO3(2-) group in Z-dGMP, respectively. The vibrations at 889, 803 and 799 cm-1 due to the C5'-O-PO3(2-) stretching vibration shifted to their corresponding higher wave numbers, comparing to those of Z-dGMP alone.
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