Bond strength calculations

A comparison of the tziso(29Sia) values for the Si(OH)3 (—470 G (calculation), frans-configurated H atoms), SiF3 (— 502 G (calculation) and —500 G (experiment, [43]), and Si(0-Si=)3 (—480G (experiment)) radicals indicates that the order of their influence on the properties of the silicon atom is the following -0-1 (trans) < -0-Si=<-F. This also follows from the values of the Si = O bond strength calculated for the silanone molecules with different substituents (Section 4.3). 

There are more structural variables to consider in catalysis by Lewis acids than in the case of catalysis by protons. In addition to the hard-soft relationship, steric, geometric, and stereoelectronic factors can come into play. This makes the development of an absolute scale of Lewis acid strength difficult, since the complexation strength depends on the specific characteristics of the base. There are also variations in the strength of the donor-acceptor bonds. Bond strengths calculated for complexes such as H3N+-BF3" (22.0 kcal/mol) and (CH3)3N+-BH3 (41.1 kcal/mol) are substantially... 

Space group P 2//n bond strength values averaged over the pseudo-symmetric positions. Bond strength calculated according to Ferguson [57]. 

Waltersson, K. (1978). A Method Based upon Bond-Strength Calculations for Rnding Probable Lithium Sites in Crystal Structures . Acta Crystallogr. A34, 901-905. 

Figure 8.28 Pull-out work vs. bond strength calculated for GRC composite (after Bentur [I I]).

Waltersson K (1978) A method, based upon Bond-Strength calculations, for finding probable lithium sites in crystal structures. Acta Crystallogr A34 901-905... 

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