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KMID : 1059520080520060614
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Journal of the Korean Chemical Society
2008 Volume.52 No. 6 p.614 ~ p.621
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DFT Study for the Thermodynamic Stability and Energetics of Four-membered Cyclic H2(Xn+1O2n)H2 (X=C, or Si, n=1-5) Oligomers
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Won Young-Jae
Kim Seung-Joon
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Abstract
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The theoretical calculations for H2(Xn+1O2n)H2 (X=C or Si, n=1~5) have been considered at various levels of theory to compare with the experimental results. The optimized geometries, harmonic vibrational frequencies, and polimerization energies are evaluated to elucidate the possibility to become a polymer. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also confirmed that the extended molecules can not affect fundamental structures. We may conclude that H2(Sin+1O2n)H2 (n=1~5) can be polimerized with the addition of SiO2 monomer from the result of large polimerizaton energy of -103.1 kcal/mol.
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KEYWORD
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Silicon-Oxide Oligomer, DFT, Cyclic Oligomer, H2(Sin+1O2n)H2
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