DOI: 10.1021/ct050154a. Trisilaallene and the Relative Stability of Si<sub>3</sub>H<sub>4</sub> Isomers

Trisilaallene and the Relative Stability of Si3H4 Isomers

10.1021/ct050154a

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Kosa, M., Karni, M., & Apeloig, Y. (2006). Trisilaallene and the Relative Stability of Si3H4 Isomers. Journal of Chemical Theory and Computation, 2(4), 956â964.

Authors 3

Monica Kosa (first)
Miriam Karni (additional)
Yitzhak Apeloig (additional)

References 49 Referenced 67

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At CCSD/6-311+G(2df,p),TS6-7is not a real transition state but a third-order saddle point with the largest negative eigenvalue corresponding to a disrotatory motion of the SiH2fragments.
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The CAS(6,6)/6-31G(d,p) natural orbitals are almost identical to the HF molecular orbitals.
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Fully optimized at UB3LYP/6-31G(d,p). The geometries are given in the Supporting Information.
The lowest triplet state of6(calculated by TDDFT/6-31G(d,p)) corresponds to the biradical structure of6where a radical center is located on each of the terminal silicon atoms and the partial Si1−Si3bond is broken. The lowest triplet state of silylene7(vertical transition) has one electron in the in-plane orbital and one electron in the out-of-plane Si2(3p) orbital. The different electronic structures of the triplet states of6and7point to the different electronic structures of the singlet ground states of6and7.
The most important Si3H4isomers were optimized also using the larger B3LYP/6-311G(2d,p) basis set. It was found that this does not change significantly their relative energies. There is a relatively good agreement between the relative energy of12with respect to6, calculated at B3LYP/6-31G(d,p) (11.0 kcal/mol), MP2/6-31G(d,p) (8.5 kcal/mol), and CCSD/6-311+G(2df,p) (12.8 kcal/mol).
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Dates

Type	When
Created	19 years, 2 months ago (June 10, 2006, 10:57 a.m.)
Deposited	2 years, 5 months ago (March 15, 2023, 12:45 a.m.)
Indexed	1 year, 5 months ago (March 14, 2024, 5:35 a.m.)
Issued	19 years, 3 months ago (May 19, 2006)
Published	19 years, 3 months ago (May 19, 2006)
Published Online	19 years, 3 months ago (May 19, 2006)
Published Print	19 years, 2 months ago (July 1, 2006)

Funders 0

None

BibTeX

@article{Kosa_2006, title={Trisilaallene and the Relative Stability of Si3H4 Isomers}, volume={2}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/ct050154a}, DOI={10.1021/ct050154a}, number={4}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Kosa, Monica and Karni, Miriam and Apeloig, Yitzhak}, year={2006}, month=may, pages={956–964} }

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      "unstructured": "The lowest triplet state of6(calculated by TDDFT/6-31G(d,p)) corresponds to the biradical structure of6where a radical center is located on each of the terminal silicon atoms and the partial Si1\u2212Si3bond is broken. The lowest triplet state of silylene7(vertical transition) has one electron in the in-plane orbital and one electron in the out-of-plane Si2(3p) orbital. The different electronic structures of the triplet states of6and7point to the different electronic structures of the singlet ground states of6and7."
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