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Article

Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes

by
Jean Demaison
1,* and
Jacques Liévin
2
1
Physique des Lasers, Atomes et Molécules, Université de Lille, Bât. P5, 59655 Villeneuve d’Ascq cedex, France
2
Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing (SQUARES), CP160/09, Faculté des Sciences, Université Libre de Bruxelles (U.L.B.), Ave. Roosevelt, 50, B-1050 Brussels, Belgium
*
Author to whom correspondence should be addressed.
Molecules 2024, 29(13), 3101; https://doi.org/10.3390/molecules29133101
Submission received: 30 May 2024 / Revised: 24 June 2024 / Accepted: 27 June 2024 / Published: 28 June 2024
(This article belongs to the Special Issue From Spectroscopic Insights to Structural Wonders: A Theme Issue Dedicated to Professor Jaan Laane)
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Abstract

The equilibrium structures of silyl iodide, SiH3I, and silylene halides, SiHX (X = F, Cl, Br, I), were determined by using the mixed regression method, where approximate values of the rotational constants are supplemented by the structural parameters of a different origin. For this goal, it is shown that the r(Si-H) bond length can be determined by using the isolated SiH stretching frequency and that an accurate estimation of the bond angles is obtained by an MP2 calculation with a basis set of triple zeta quality. To check the accuracy of the experimental structures, they were also optimized by means of all electron CCSD(T) calculations using basis sets of quadruple zeta quality.
Keywords: equilibrium structure; Si-H bond; silyl halides; silylene halides; ab initio equilibrium structure; Si-H bond; silyl halides; silylene halides; ab initio
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MDPI and ACS Style

Demaison, J.; Liévin, J. Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes. Molecules 2024, 29, 3101. https://doi.org/10.3390/molecules29133101

AMA Style

Demaison J, Liévin J. Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes. Molecules. 2024; 29(13):3101. https://doi.org/10.3390/molecules29133101

Chicago/Turabian Style

Demaison, Jean, and Jacques Liévin. 2024. "Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes" Molecules 29, no. 13: 3101. https://doi.org/10.3390/molecules29133101

APA Style

Demaison, J., & Liévin, J. (2024). Equilibrium Values for the Si-H Bond Length and Equilibrium Structures of Silyl Iodide and Halosilylenes. Molecules, 29(13), 3101. https://doi.org/10.3390/molecules29133101

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