International Journal of Polymer Science

Research Article

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

Table 5

Energy decomposition of the binding energy () (kcal/mol) of the complexes of various guest species and Ti-T8 and the transition state connecting the complexes at the B3LYP/6-311+G(d) level.


	X	sym	Δ	Δ	Δ_comp	Δ_comp + ZPC

Exo	He		0.0	−0.2	−0.2	−0.1
	Ne		0.0	−0.3	−0.3	−0.2
	Ar		0.0	0.0	0.0	0.0
	Li⁺	/C₁	17.4/11.8	−56.9/−50.6	−39.5/−38.8	−38.1/−37.5
	Na⁺		11.7	−33.9	−22.2	−21.6
	K⁺		7.9	−19.9	−12.0	−11.8
	Cl⁻	Cs	35.9	−93.6	−57.7	−57.4

Endo	He	D_4h	0.1	6.6	6.7	7.5
	Ne	D_4h	0.1	10.6	10.7	11.4
	Ar	D_4h	1.4	43.7	45.1	46.0
	Li⁺	D_2d/D_4h	31.9/27.7	−45.9/−39.0	−14.0/−11.3	−12.3/−10.1
	Na⁺		16.3	−6.6	9.7	10.1
	K⁺	D_4h	15.4	25.7	41.1	41.8
	Cl⁻	D_4h	17.3	−67.5	−50.2	−49.7

TS	He		2.0	27.3	29.3	31.1
	Ne		10.2	47.0	57.2	58.1
	Ar		39.4	106.0	145.4	145.2
	Li⁺	C_s	28.3	−40.0	−11.7	−10.3
	Na⁺		22.2	15.6	37.8	39.1
	K⁺		45.6	93.7	139.3	139.1
	F⁻	C₁/C₁	50.6/52.8	−136.9/−131.6	−86.3/−78.8	−85.7/−77.9
	Cl⁻		59.0	−32.2	26.8	26.1