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

Table 7

The energetics (kcal/mol) of the encapsulation of X (X = He, Ne, Ar, Li⁺, Na⁺, K⁺, F⁻, and Cl⁻) into A-T₈ (A = Si and Ti) at the B3LYP/6-311+G (d)+ZPC and MP2/6-311+G(d)^a levels on the B3LYP/6-311+G(d) optimized geometries.

X	A-T8	Δ𝐸comp of exo	Relative energy			Release energy
	A		Exo	TS	Endo
He	Ti	−0.1	0.0	31.2	7.6	23.6
	Si	−0.1	0.0	54.3	13.2	41.1
Ne	Ti	−0.2	0.0	58.3	11.6	46.7
	Si	−0.1	0.0	109.5	24.1	85.4
Ar	Ti	0.0	0.0	145.2	46.0	99.2
	Si	0.0	0.0	252.9	95.9	157.0
Li^+	Ti	−38.1	0.0	27.8	25.8	2.0
	Si	−46.3	0.0	35.0	28.0	7.0
Na^+	Ti	−21.6	0.0	60.7	31.7	29.0
	Si	−29.3	0.0	107.2	40.3	66.9
K^+	Ti	−11.8	0.0	150.9	53.6	97.3
	Si	−17.7	0.0	237.1	85.8	151.3
F^−	Ti	−98.4	0.0 (0.0)	12.7/20.5	−3.2 (−7.6)	23.7
	Si	−58.6	0.0	65.9	−13.2	79.1
Cl^−	Ti	−57.4	0.0	83.5	7.7	75.8
	Si	−14.3	0.0	90.6	42.1	48.5

^aThe values are in parentheses.