Theoretical study of tetrahedrane derivatives

Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. However, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. Modeling of molecules for determination of structuralproperties of them prior to synthesizing molecule in the laboratory is an important method. Thecomputational chemistry is more completely in understanding a problem. In present study, the densityfunctional theory (DFT-B3LYP) method with 6-31G (d) basis set was used for optimizing andstudying the electronic structural and detonation properties of tetrahedrane derivatives at 298.15 Ktemperature and 1 atmosphere pressure. The results show the tetrahedrane system with more electronwithdrawing groups will be deviated from standard and stable state. And also, the –NHNH2, -NHNO2, -NO2 and -ONO2 groups give the detonation property to the tetrahedrane system.