A Theoretical Study of the Insertion of Atoms and Ions into Titanosilsequioxane (Ti-POSS) in Comparison with POSS

Table 3

Some geometrical parameters (Å and degrees) of the D₄ face where the insertion takes place in the transition structure connecting X(Ti-T8) and X@(Ti-T8); X = He, Ne, Ar, Na⁺, K⁺, Cl⁻ at the B3LYP/6-311+G(d) level.

X	sym	𝑟(X-Ti)	𝑟(X-O)	𝑟(Ti-O)	<TiOTi	<OTiO
Pure	D4h	2.468	2.114	1.811	149.1	109.1
He	C4v	2.503	2.160	1.833	148.4	112.7
Ne	C4v	2.510	2.267	1.860	143.5	119.0
Ar	C4v	2.553	2.431	1.924	138.7	126.5
Na^+	C4v	2.629	2.107	1.889	159.6	103.5
K^+	C4v	2.676	2.299	1.951	150.7	112.7
Cl^−	C4v	2.440	2.507	1.906	129.5	136.7