Rational Design of Cubane Derivatives

Cubanes derivatives are of interest both as highly energy compounds (polynitrocubanes) and as potential therapeutic drugs. Synthesis of functionalized cubanes is not trivial, however. We propose to develop and quantum mechanical and thermodynamic equilibrium modeling, to further our understanding of these highly strained intermediates which might lead to more highly substituted polynitrocubanse, and which themselves might have value as potential drugs. We also plan to computationally examine cubane derivatives for their nonlinear optical (NLO) propoerties to determine whether some intermediates might find use as NLO materials.