Abstract
The H-bonded complexes formed from interaction between 5-fluorouracil (FU) and DNA pyrimidine bases have been investigated by B3LYP method using 6-311++G** basis set in the gas phase and the water solution. Vibrational frequencies and physical properties such as dipole moment, chemical potential, and chemical hardness of these compounds have been systematically explored. The natural bond orbital analysis and the Bader’s quantum theory of atoms in molecules are also used to elucidate the interaction characteristics of the investigated complexes. The aromaticity is measured using several well-established indices of aromaticity such as NICS, HOMA, PDI, ATI, and FLU. The MEP is given the visual representation of the chemically active sites and comparative reactivity of atoms. Furthermore, the effects of interactions on NMR data have been used for further investigation of the studied compounds.
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