THEORETICAL STUDY OF PENTAVALENT HALOSILICONATES: STRUCTURE AND CHARGE DELOCALIZATION

This study is performed to detect the pentavalent silicon center in the structure of pentavalent-halosiliconate R–O–Si(CH 3 ) 3 X – and halotrimethylsilyloxyfurane structures ( X– TMSOF), ( X  = F – ; Cl – ; Br – ) and (R = CH 3 –; CH 2 –CH 3 ; –CH(CH 3 ) 2 ; –CH=CH 2 ; C 6 H 5 –). DFT calculations...

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Bibliographic Details
Published in:Journal of structural chemistry 2021-06, Vol.62 (6), p.824-834
Main Authors: Aichi, M., Hafied, M., Dibi, A.
Format: Article
Language:English
Subjects:
Alkoxysilanes
Atomic
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Molecular
Optical and Plasma Physics
Physical Chemistry
Silicon
Solid State Physics
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Summary:This study is performed to detect the pentavalent silicon center in the structure of pentavalent-halosiliconate R–O–Si(CH 3 ) 3 X – and halotrimethylsilyloxyfurane structures ( X– TMSOF), ( X  = F – ; Cl – ; Br – ) and (R = CH 3 –; CH 2 –CH 3 ; –CH(CH 3 ) 2 ; –CH=CH 2 ; C 6 H 5 –). DFT calculations at the B3LYP/6-31G( d ) level are caried out to understand their structures and charge delocalization. These intermediates are obtained by attacking the silicon center in trimethyl-alkoxysilanes and trimethyl-silyloxyfurane with halogen ions X – . The results obtained show that the attack by F – generates more stable structures because of the Si – F bond strong. In the case of Br – and Cl – , the structure of intermediates appears as an interaction between the ions and the silicon center. NBO analysis shows that one of F – lone pairs takes part in the Si–F bond formation. However, the lone pairs of Br – and Cl – do not contribute to generate a real bonding.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476621060020