2010/05/28 by Rajendra R. Zope, Tunna Baruah, Zope, Rajendra R. +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Clusters (physics.atm-clus) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Silicone and Siloxane Chemistry #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.48550/arxiv.1005.5381
arxiv created 2010/05/28 · openalex publication_date 2010/05/28 · arxiv updated 2010/05/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The recent synthesis of a four-fold silylated sila-adamantane molecule (C24H72Si14, Td), [J. Fischer, J. Baumgartner, and C. Marschner, \it Science \bf 310, (2005) 825] is the first attempt of making the silicon analogue of adamantane. It has adamantane-like Si10 core, capped by methyl and sily-methyl ligands. We report its electronic structure, vibrational spectrum, and the infra-red and Raman spectra calculated within the density functional formalism using large polarized Gaussian basis sets. The properties of sila-adamantane are compared with exact silicon analogue Si10H16 of adamantane. Results show that replacing hydrogens in Si10H16, by methyl and silymethyl ligands results in expansion of the Si10 core and results in large number of peaks in the Raman spectrum. The Si-C stretch at 664 1/cm and methyl deformations frequencies compare well with recent measurements of vibrational frequencies of methylated silicon surface.