Equilibrium Structure and Vibrational Spectra of Sila-Adamantane
Abstract
The recent synthesis of a four-fold silylated sila-adamantane molecule (C(24)H(72)Si(14), T(d)), [J. Fischer, J. Baumgartner, and C. Marschner, Science 310, (2005) 825] is the first attempt of making the silicon analogue of adamantane. It has adamantane-like Si(10) core, capped by methyl and silymethyl 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 (Si(10)H(14)) of adamantane. Results show that replacing hydrogens in Si(10)H(16) by methyl and silymethyl ligands results in expansion of the Si(10) core and are responsible for large number of peaks in the Raman spectrum. The Si-C stretch at 664 cm(-1) and methyl deformations frequencies compare well with recent measurements of vibrational frequencies of methylated silicon surface.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 27, 2006
- Accession Number
- ADA523734
Entities
People
- Mark R Pederson
- Rajendra R Zope
- S. L. Richardson
- Tunna Baruah
Organizations
- Howard University