SiC6H54

SiC6H54 is a theoretical chemical compound that has been proposed in computational studies involving silicon-carbon clusters. Its molecular formula suggests a silicon core bonded to a cyclohexane-like carbon framework, with a high degree of hydrogen saturation. The compound’s designation indicates the presence of one silicon atom, six carbon atoms, and fifty‑four hydrogen atoms, resulting in a very large and highly saturated organic-silicon hybrid structure.

Theoretical investigations have employed density functional theory and ab initio methods to predict the structural stability and electronic properties of SiC6H54. Calculations indicate that the silicon atom is incorporated into a tetrahedral coordination environment, while the carbon atoms form a six‑membered ring analogous to benzene or cyclohexane. The extensive hydrogenation of the molecule is expected to yield a negligible dipole moment and a closed‑shell electronic configuration. Spectroscopic signatures in the infrared and Raman regions have been simulated, showing characteristic C–H stretching frequencies and Si–C vibrational modes.

Experimental confirmation of SiC6H54 remains elusive due to challenges in synthesis and isolation of such a large, saturated cluster. Attempts using high‑temperature gas‑phase reactions, solvothermal methods, or surface‑mediated phos-chemical routes have not yet produced definitive evidence. Consequently, the compound is primarily of interest in computational chemistry and the study of silicon incorporation into organic frameworks.

Potential applications that have been speculated include the design of novel silicon‑based organic electronics and the exploration of high‑hydrogen‑content materials for hydrogen storage. Should synthesis techniques advance, SiC6H54 could provide insights into silicon's role in organic molecule stabilization and surface functionalization.