Table 4. Structural Parameters (Å and Degrees) in (HCN)2···ZF3 and (CN)2···ZF3 Complexes at the MP2/aug-cc-pVDZ Level of Theory.
R(N···Z) | r(Z–F1) | r(Z–F2) | θ(N···Z–F1) | Σθ(F–Z–F) | |
---|---|---|---|---|---|
(HCN)2···ZF3 | |||||
(HCN)2···PF3 | 3.076 | 1.640 | 1.632 | 170.5 | 288.1 |
(HCN)2···AsF3 | 2.968 | 1.760 | 1.752 | 168.4 | 283.3 |
(HCN)2···SbF3 | 2.940 | 1.937 | 1.928 | 161.2 | 277.6 |
(HCN)2···BiF3 | 2.905 | 2.040 | 2.029 | 164.1 | 279.3 |
(H3N)2···ZF3 | |||||
(H3N)2···PF3 | 2.895 | 1.652 | 1.643 | 166.1 | 284.4 |
(H3N)2···AsF3 | 2.733 | 1.780 | 1.767 | 162.3 | 278.0 |
(H3N)2···SbF3 | 2.688 | 1.962 | 1.948 | 154.1 | 270.6 |
(H3N)2···BiF3 | 2.718 | 2.066 | 2.049 | 154.3 | 273.4 |
r(C···Z) | r(Z–F1) | r(Z–F2) | θ(C···Z–F1) | Σθ(F–Z–F) | |
---|---|---|---|---|---|
(NC–)2···ZF3 | |||||
(NC–)2···SbF3 | 2.550 | 2.059 | 1.957 | 166.4 | 259.2 |
(NC–)2···BiF3 | 2.727 | 2.164 | 2.057 | 177.5 | 269.1 |