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. Author manuscript; available in PMC: 2012 Jun 9.
Published in final edited form as: Inorg Chem. 2004 May 3;43(9):2954–2959. doi: 10.1021/ic0351592

Table 4.

As–O B3LYP/6–311+G* Optimized Distances in Åa

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
a

For some species the MP2/6–311+G** optimized geometries are reported. The optimized geometries are available upon request in z-matrix format.

b

Characterized as a transition state.

c

Singly hydrogen bonded.

d

Doubly hydrogen bonded, starting from the previous B3LYP-optimized geometry.

e

Quadruply hydrogen bonded.