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Abstract
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In the present study, the density functional theory
method with various basis sets for optimizing and computing
the structural and energetic properties of octasilacubane
were performed at 298.15 K and 1 atmosphere. The data
from the calculations on this compound show us the internal
angles in the structure are 90 degrees. For this reason, the
molecule has serious angular pressure. This angular strain
is tolerated by a higher percentage of p-orbitals of silicon
atoms in the Si-Si σ-bonds formation. According to calculation,
σ(Si−Si) bonds in the octasilacubane system are formed
from an sp3.44d0.02 hybrid. Also, IR and NMR spectra of
the structure were simulated. The electronic chemical potential,
the hardness and electrophilicity power of the molecule
were obtained from frontier orbitals energies. The data show
the structure has low electrophilicity. Heats of formation and
detonation parameters were then calculated at studied levels
of B3LYP (Becke, 3 parameter, Lee-Yang-Parr) theory. The
simulation results revealed that this compound because for
its high molecular weight is not a viable candidate of high
energy density materials (HEDMs).
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