Journal
RSC ADVANCES
Volume 5, Issue 98, Pages 80339-80345Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ra14298a
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Funding
- Jiangsu Province Transformation of Scientific and Technological Achievements Program [BA 2014123]
- National major scientific instruments and equipment development projects [2014YQ060773]
- Fundamental Research Funds for the Central Universities [CXLX13_106]
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The structure and electronic properties of polyhedral oligomeric silsesquioxane (POSS) cages functionalized with mono-substituted and multi-substituted vinyl and mercaptopropyl have been studied using density functional theory calculations. Electron density distributions and frontier molecular orbitals (FMOs) have been constructed at the B3LYP/6-31+G(d) level to understand the electronic properties. H-1, C-13, and Si-29 NMR spectra by using the gauge including atomic orbital (GIAO) method of the studied compounds were compared with experimental data obtained.
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