ENHANCED REACTIVITY OF PENTACOORDINATED SILICON SPECIES. AN AB INITIO APPROACH

Autor:	Robert R. Holmes, Joan A. Deiters
Rok vydání:	1995
Předmět:	Silicon Organic Chemistry Inorganic chemistry Ab initio chemistry.chemical_element Biochemistry Ion Inorganic Chemistry Bond length chemistry.chemical_compound Crystallography chemistry Nucleophile Molecular orbital Reactivity (chemistry) Fluoride
Zdroj:	Phosphorus, Sulfur, and Silicon and the Related Elements. 100:51-65
ISSN:	1563-5325 1042-6507
DOI:	10.1080/10426509508037700
Popis:	Molecular orbital calculations using GAUSSIAN 86 on tetracoordinated silicon species SiH n F4-n are compared with calculations on the anionic species formed by the addition of fluoride ion [SiH n F5-n ]. Similar calculations on isoelectronic tetra- and pentacoordinated phosphorus species [PHnF4-n ]+ and PH n F5-n are also carried out. All bond lengths in the pentacoordinated species are longer than in the related tetracoordinated species, with the greater increase in bond lengths occurring in the axial positions from both the silicon and phosphorus series. Fluoride ion addition results in only slight changes in the positive charge on silicon and phosphorus and in an increase in negative charge on all substituents. These calculations are used to elucidate the enhanced reactivity of pentacoordinated silicon observed in nucleophilic reactions.
Databáze:	OpenAIRE
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