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. 2020 Feb 13;124(10):2046–2056. doi: 10.1021/acs.jpca.0c00257

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