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

Table 6

Energy decomposition of the binding energy (Δ𝐸_comp) (kcal/mol) of the complexes of F⁻ and Ti-T₈ and the energies relative to “axial” (Δ𝐸 ) in each system based on the B3LYP/6-311+G(d)+ZPC and MP2/6-311+G(d)//B3LYP/6-311+G(d)^a energies.

	Isomer	Sym	Δ𝐸def	Δ𝐸int	Δ𝐸comp	Δ𝐸comp + ZPC	Δ𝐸
F^−+Ti-T8	(a) Axial	C1	35.9	−135.1	−99.1	−98.4	0.0 [0.0]
	(b) Equatorial	Cs	55.6	−150.6	−95.0	−94.8	3.6
	(c) Neighbor bridge	C1	56.3	−151.4	−95.1	−93.7	4.7
	(d) Diagonal bridge	C2v	63.9	−149.5	−85.6	−84.7	13.7
	(e) Endo	C1	23.2	−125.3	−102.1	−101.6	−3.2 [−7.6]

^aThe values in italics are in square brackets.