Hartree-Fock calculations with 6-31G (d) basis set have been done in the gas phase on Fe+2 (thymine)2 (H2O)2 complex with complete geometry optimization. Stable structure for the complex has been found. Single point water phase calculation (PCM) has also been done which shows that the complex is more stable in water implying its physiological action for the removal of excess hazardous Fe+2 from the body. Selected optimized geometrical parameters, charge densities on selected atoms have been reported. HOMO-LUMO energies and structures are shown. The LUMO structure shows that the Fe+2 play the key role of the complex. The study may help in the new drug discovery.
Key words: Gaussian, gas phase, water phase, Hartree-Fock, charge density.
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