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

Table 4

The B3LYP/6-311+G(d)+ZPC relative energy (kcal/mol) of the exohedral (X(Ti-T8)) and endohedral (X@(Ti-T8)) complexes (X = He, Ne, Ar, Li⁺, Na⁺, K⁺, and Cl⁻) and the transition state (TS) connecting them and the release energy (Δ𝐸) of X from the endohedral complex.

X	X(Ti-T8)	TS	X@(Ti-T8)	Release Δ𝐸
He	0.0	31.2	7.6	23.6
Ne	0.0	58.3	11.6	46.7
Ar	0.0	145.2	46.0	99.2
Li^+	0.0	27.8	25.8	2.0
Na^+	0.0	60.7	31.7	29.0
K^+	0.0	150.9	53.6	97.3
Cl^−	0.0	83.5	7.7	75.8