Table 4.
structure | B3LYP/6–311+G*-RECP(As) | MP2/6–311+G**-RECP(As) |
---|---|---|
[As–(H2O)6 ]3+ | 2.186, 2.202, 2.217, 2.186, 2.206, 2.217 | 2.172, 2.172, 2.195, 2.195, 2.203, 2.203 |
(OH)2As–As(OH)2 (trans)b | 1.822, 1.822, 1.822, 1.822 | |
R(As–As) | 2.486 | |
(OaH)2As–Ob–As(OaH)2 | ||
R(As–Ob) | 1.832, 1.790 | |
R(As–Oa) | 1.773, 1.804, 1.832, 1.837 | |
As(OH)3 | 1.808, 1.809, 1.809 | 1.815, 1.811, 1.824 |
As(OH)3••• H2O | 1.816, 1.813, 1.830 | |
As(OH)3•••(H2O)3c | 1.786, 1.844, 1.860 | |
2.703, 3.252, 3.486 | ||
As(OH)3•••(H2O)3d | 1.792, 1.794, 1.838 | |
2.903, 3.574, 3.783 | ||
[As(OH)4]+ | 1.717, 1.718, 1.708, 1.680 | 1.689, 1.689, 1.695, 1.706 |
As(OH)4+•••(H2O)4e | 1.694, 1.694, 1.688, 1.688 | 1.693, 1.695, 1.690, 1.695 |
3.525, 3.594, 3.543, 3.597 | 3.463, 3.462, 3.553, 3.555 |
For some species the MP2/6–311+G** optimized geometries are reported. The optimized geometries are available upon request in z-matrix format.
Characterized as a transition state.
Singly hydrogen bonded.
Doubly hydrogen bonded, starting from the previous B3LYP-optimized geometry.
Quadruply hydrogen bonded.