Theoretical study of tetrahedrane derivatives

Tetrahedrane is most strained and the smallest cage compound. It attracts organic chemists because of its unusual bonding nature and highly symmetrical structure. However, many efforts to isolate the parent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetime caused by the strain in this molecule. Modeling of molecules for determination of structural properties of them prior to synthesizing molecule in the laboratory is an important method. The computational chemistry is more completely in understanding a problem. In present study, the density functional theory (DFT-B3LYP) method with 6-31G (d) basis set was used for optimizing and studying the electronic structural and detonation properties of tetrahedrane derivatives at 298.15 K temperature and 1 atmosphere pressure. The results show the tetrahedrane system with more electron withdrawing 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.