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...

Gas phase (298.15 K, 1 atm) enthalpies of formation (ΔfH°(g)), enthalpies of disproportionation to two corresponding acetylene molecules (ΔrxnH°(g),Td→acet), and enthalpies of isomerization from a tetrahedrane geometry to a 1,3-cyclobutadiene structure (ΔisomH°(g),Td→CBD) were calculated for the monothrough tetra-substituted hydro, fluoro, chloro, bromo, methyl, ethynyl, and cyano carbon tetrah...

Calculations were conducted at the G4MP2 and G4 composite method levels of theory on the 35 potential carbon, nitrogen, silicon, and phosphorus tetrahedrane derivatives with the general form CaNbSicPdH(4-b-d) (where a+b+c+d=4). At both levels of theory, optimized electronic ground state neutral singlet gas phase (298.15 K, 1 atm) geometries were obtained for 24 of the 35 possible C/N/Si/P tetra...

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...

Tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (HEDMs). In this work, theoretical studies on the 1Htetrazolylderivatives of tetrahedrane were done at the density functional theory (DFT) method withthe 6-31G(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

Theoretical studies on Co(2)(CO)(6)(PX)(2) derivatives (X = H, Cl, OH, OMe, NH(2), NMe(2)) predict the lowest energy structures to be butterfly structures containing five two-electron two-center bonds in the central Co(2)P(2) unit. Among these butterfly structures the energy increases as the unique bond forming the "body" of the butterfly changes from Co-Co to Co-P and then P-P. Higher energy r...

tetrazole-containing compounds have been the subject of much recent research because of theirpotential as high energy density materials (hedms). in this work, theoretical studies on the 1htetrazolylderivatives of tetrahedrane were done at the density functional theory (dft) method withthe 6-31g(d) basis set without any symmetrical restrictions in order to find the structural andenergetically pr...

Tetrahedrane-derived compounds consist of n crossed quadrilaterals and possess complex three-dimensional structures with high symmetry dense spatial arrangements. As a result, these hold great potential for applications in materials science, catalytic chemistry, other related fields. The Kirchhoff index graph G is defined as the sum resistive distances between any two vertices G. This article f...

The reaction of [Co2(CO)8] with an equimolar amount the internal alkyne N-(2-butynyl)phthalimide (1-Phthalimido-2-butyne) 1 in heptane solution yields title compound [Co2(CO)6(µ-phthalimidoCH2C≡CMe)] 2. Compound 2 has been characterized using IR, 1H and 13C NMR spectroscopy; tetrahedrane-type cluster framework ascertained a single-crystal X-ray diffraction study performed at 100 K.