Substituent and Solvent Effects on the Electronic and Structural Properties of Silacyclopropylidenoids

The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R= –H, –CH3, –SiH3, –CN, –OH, –NH2), were studied by ab initio calculations at the MP2/6-311+G(d,p) level of theory. The calculations indicate that each of SiC2H3RLiBrs for R= –H, –CH3, –SiH3,...

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Bibliographic Details
Published in:Journal of the Mexican Chemical Society 2017-10, Vol.59 (1)
Main Author: Azizoglu, Akin
Format: Article
Language:English
Online Access:Get full text
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Summary:The isomeric structures, energies, and properties of the substituted silacyclopropylidenoids, SiC2H3RLiBr (R= –H, –CH3, –SiH3, –CN, –OH, –NH2), were studied by ab initio calculations at the MP2/6-311+G(d,p) level of theory. The calculations indicate that each of SiC2H3RLiBrs for R= –H, –CH3, –SiH3, –CN, –OH, –NH2 has three stationary structures: silacyclopropylidenoid (S), tetrahedral (T1 or T2), and inverted (I). The conductor–like polarizable continuum model (CPCM) using various solvents (dimethyl sulfoxide (ε = 46.7), acetone (ε = 21.0), tetrahydrofuran (ε = 7.5), and diethyl ether (ε = 4.3)) has been applied to compute single point energies for title molecules. In addition, the molecular electrostatic potential maps, natural bond orbitals, and the frontier molecular orbitals of substituted silacyclopropylidenoids were calculated.
ISSN:1870-249X
2594-0317
DOI:10.29356/jmcs.v59i1.10