Table 2:
Some geometrical parameters (Å and degrees) of X(Ti-T
8
) and X@(Ti-T
8
); X = He, Ne, Ar, Na
+
, K
+
, Cl
−
at the B3LYP/6-311+G(d) level.
X
X(Ti-T
8
) (exohedral complex)
X@(Ti-T
8
) (endohedral complex)
sym
(X-S
a
)
(X-Ti)
(X-O)
sym
(X-S
a
)
(X-Ti)
(X-O)
<TiOTi
<OTiO
Pure
D
4h
1.746
3.023
2.950
149.1
109.1
He
4.217
4.885
4.396
D
4h
1.748
3.028
2.950
149.4
108.9
Ne
3.504
4.284
3.782
D
4h
1.750
3.031
2.954
149.3
109.0
Ar
5.292
5.838
5.365
D
4h
1.757
3.043
2.975
148.8
109.3
Na
+
2.119
3.247
2.545
1.716
3.069
2.595
154.9
103.1
K
+
2.769
3.698
3.028
D
4h
1.790
3.101
2.892
157.2
104.7
Cl
−
D
4h
1.707
2.959
3.053
139.1
113.7
a
The center of a D
4
face.