Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives

Figure 7

Frontier MOs of 5-FU (a), FdUMP (b), and the complex adduct of 5-FU and FdUMP (c) showing the charge transfer nature of the transition HOMO (mainly on 5-FU fragment to LUMO localized on FdUMP fragment of the complex).

(a)

(b)

(c)