DFT studies on the insertion reactions of silylenoid into Si–X bonds (X=F, Cl, Br)

Autor:	Yuhua Qi, Ping Li, Zhonghe Chen
Rok vydání:	2011
Předmět:	Exothermic reaction Ab initio Electron Condensed Matter Physics Biochemistry Crystallography chemistry.chemical_compound chemistry Atomic orbital Group (periodic table) Computational chemistry Atom Silylenoid Reactivity (chemistry) Physical and Theoretical Chemistry
Zdroj:	Computational and Theoretical Chemistry. 969:61-65
ISSN:	2210-271X
DOI:	10.1016/j.comptc.2011.05.013
Popis:	The insertion reactions of the silylenoid H2SiLiF into Si–X bonds (X = F, Cl, Br) have been studied by ab initio and DFT calculations. The results indicate that the insertions proceed in a concerted manner, forming H2SiXCH3 and LiF. The essence of these reactions are the donations of the electrons of X into the p orbital on the Si atom in H2SiLiF and the σ electrons on the Si atom in H2SiLiF to the positive SiH3 group. The order of reactivity by H2SiLiF insertion indicates the reaction barriers increase for the same-family element X from top down in the periodic table. All the insertions are exothermic reactions.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::18d403ecbac6c2ab8a2197179e13fa29 https://doi.org/10.1016/j.comptc.2011.05.013 Zobrazit plný text záznamu Full Text from ScienceDirect