Si-C bond strength in cage-like methylsilsesquioxanes and methyl-bearing metalosilsesquioxanes estimated from DFT calculations.

Autor:	Borisov, Yu., Papkov, V., Sergienko, N., Zavin, B., Buzin, M.
Předmět:	CHEMICAL bonds DENSITY functionals SILOXANES THERMAL analysis SILANE compounds CHEMICAL reactions ORGANOSILICON compounds MOLECULAR structure
Zdroj:	Russian Chemical Bulletin; May2010, Vol. 59 Issue 5, p881-885, 5p
Abstrakt:	The strength of the Si-C bond in cage-like methylsilsesquioxanes and methyl-bearing coppersilsesquioxanes was estimated from the Mulliken bond populations calculated using the B3LYP density functional method. The estimation was performed using a linear relation between Mulliken bond populations and the calculated Si-C bond strengths in a series of silanes, which is in good agreement with the published data. The introduction of Cu atoms into the silsesquioxane cage leads to a decrease in the Si-C bond strength, which can be a reason for a considerable decrease in the thermal stability of metalorganosilsesquioxanes compared to their siloxane analogs. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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