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

Table 2

Some geometrical parameters (Å and degrees) of X(Ti-T₈) and X@(Ti-T₈); X = He, Ne, Ar, Na⁺, K⁺, Cl⁻ at the B3LYP/6-311+G(d) level.

X	X(Ti-T8) (exohedral complex)				X@(Ti-T8) (endohedral complex)
	sym	𝑟(X-S^a)	𝑟(X-Ti)	𝑟(X-O)	sym	𝑟(X-S^a)	𝑟(X-Ti)	𝑟(X-O)	<TiOTi	<OTiO
Pure					D4h	1.746	3.023	2.950	149.1	109.1
He	C4v	4.217	4.885	4.396	D4h	1.748	3.028	2.950	149.4	108.9
Ne	C4v	3.504	4.284	3.782	D4h	1.750	3.031	2.954	149.3	109.0
Ar	C4v	5.292	5.838	5.365	D4h	1.757	3.043	2.975	148.8	109.3
Na^+	C4v	2.119	3.247	2.545	C2v	1.716	3.069	2.595	154.9	103.1
K^+	C4v	2.769	3.698	3.028	D4h	1.790	3.101	2.892	157.2	104.7
Cl^−					D4h	1.707	2.959	3.053	139.1	113.7

^aThe center of a D₄ face.