Equilibrium Structure and Fundamental Vibrational Wavenumbers in Difluorosilanone: An ab Initio Study

Breidung, Jürgen; Thiel, Walter

doi:10.1002/(sici)1521-3749(200002)626:2<362::aid-zaac362>3.0.co;2-e

Cited by 6 publications

(2 citation statements)

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“…The SiO stretching frequency in F 2 SiO is 1329 cm -1 at the B3LYP/6-311G(d,p) level (Table ). The same frequency, also in a harmonic approximation, was calculated to be 1332 cm -1 by Breidung and Thiel, which, after anharmonic corrections, gave a value of 1314 cm -1 , in good agreement with the experimentally observed value of 1309.4 cm -1 . The SiO stretching frequency in Cl 2 SiO is 1262 cm -1 , which agrees very well with the 1258 cm -1 value calculated in ref .…”

Section: Resultssupporting

confidence: 79%

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Structural Isomers of Dihalosilanones. Theoretical Determination of Their Geometries, Spectroscopic Constants, and Potential Energy Surfaces

Hargittai¹,

Réffy²

2004

J. Phys. Chem. A

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The geometries and spectroscopic constants of the dihalosilanones, F2SiO, Cl2SiO, Br2SiO, and I2SiO, and their cis- and trans-XSiOX isomers were calculated by high-level computations. The potential energy surfaces of the isomerization reactions were investigated and the transition-state structures determined, together with the isomerization and activation energies and enthalpies. It was shown that, in contrast to silanone and the hydroxysilylenes, the dihalosilanones are much more stable than their other structural isomers. Thus, even at several thousand kelvin temperatures, a common condition inside a metal halide lamp, the presence of appreciable amounts of the cis- and trans-BrSiOBr and ISiOI isomers is unlikely.

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Section: Resultssupporting

confidence: 79%

“…It has been shown by mass spectrometry 15,16 and computations 16 that Br 2 SiO and I 2 SiO molecules are formed due to chemical transport reactions in metal halide lamps. Computational studies of difluorosilanone 17 and the X 2 SiO (X ) F, Cl, Br) molecules 18 were published earlier. No computational studies have yet appeared on I 2 SiO.…”

Section: Introductionmentioning

confidence: 99%