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• W2074009006 abstract "A theoretical quantum-mechanical study of trisilaallene, H2SiSiSiH2, and of 15 other Si3H4 isomers was carried out using ab initio and DFT methods with a variety of basis sets. Values given below are at B3LYP/6-31G(d,p). Unlike H2CCCH2 which is linear, H2SiSiSiH2 is highly bent at the central silicon atom, with a SiSiSi bending angle of 69.4°. The SiSi bond length is 2.269 Å, longer than a regular SiSi double bond (2.179 Å) but shorter than a Si−Si single bond (2.351 Å). The distance between the terminal silicon atoms is 2.583 Å, significantly longer than a Si−Si single bond. The geometry and electronic properties of H2SiSiSiH2 are similar to those of the corresponding trisilacyclopropylidene, which is only 2.7 kcal/mol higher in energy. A barrier of only 0.1 kcal/mol separates trisilacyclopropylidene and trisilaallene which can be described as bond-stretch isomers. Sixteen minima were located on the Si3H4 PES, most of them within a narrow energy range of ca. 10 kcal/mol. Six of the Si3H4 isomers are analogous to the classic C3H4 minima structures; however, the other Si3H4 isomers do not have carbon analogues, and they are characterized by hydrogen-bridged structures." @default.
• W2074009006 created "2016-06-24" @default.
• W2074009006 creator A5003517261 @default.
• W2074009006 creator A5010680154 @default.
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• W2074009006 date "2006-05-19" @default.
• W2074009006 modified "2023-10-04" @default.
• W2074009006 title "Trisilaallene and the Relative Stability of Si₃H₄ Isomers" @default.
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• W2074009006 doi "https://doi.org/10.1021/ct050154a" @default.
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