Tetrahedrane ionization energy

Exotic chemistry the concatenation of strained rings in tetrahedrane may not ordy thwart conventional routes to its realization, but could also confer unusual properties, such as anomalous reactivity, acidity or basicity, and ionization energy, to name some possibilities. 

Other than its kinetic and thermodynamic stability (above), several properties of tetrahedrane are of interest, and can be readily calculated by current computational chemical techniques. Here we will look at four strain, ionization energy, acidity, and basicity. 

Extensive STO-3G ab initio calculations, supplemented by semiempirical INDO calculations and experimental data, are available for the C Hg isomers prismane, benzvalene, and bicyclo[2,2,0]hexa-2,5-diene the predicted equilibrium geometries, dipole moments, and vertical ionization potentials are in excellent agreement with experiment. INDO wavefunctions are used to predict C-H and C-C coupling constants. An ab initio calculation in the extended 4-31G basis set has established that tetrahedrane is a local minimum point on the C4H4 potential-energy surface with a barrier of 18 kcal mol for homolytic cleavage of one C—C bond. The heat of formation, AHf, at OK is calculated by two methods to be ca. 130kcalmol, which... 

V. Hrouda, T. Bally, P. Carsky, and P. Jungwirth, J. Phys. Chem. A, 101, 3918 (1997). The C4H/ Potential Energy Surface. 2. The Jahn-Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation. 

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