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. 2020 Feb 27;5(9):4507–4531. doi: 10.1021/acsomega.9b03839

Table 2. Calculated Optimized Geometric Parameters of trans-Diazene (DZ), cis-Diazene (DZ), trans-Difluoro Diazene (DFDZ), and cis-Difluoro Diazene (DFDZ).

  trans-DZ
 trans-DFDZ
parametersa AM1 DFTb AM1 HFc HFd HFe DFTb expf
N=N 1.212 1.244 1.244 1.192 1.192 1.188 1.225 1.224
dN1–H1 1.018 1.036            
dN2–H2 1.018 1.036            
∠H1N1N2 112.3 106.7            
∠N1N2H2 112.3 106.7            
∠HNNH 180.0 180.0            
dN1–F1     1.348 1.339 1.339 1.326 1.395 1.398
dN2–F2     1.348 1.339 1.339 1.326 1.395  
∠F1N1N2     113.0 106.9 106.9 107.5 105.1 115.5
∠N1N2F2     113.0 106.9 106.9 107.5 105.1  
∠FNNF     180.0 180.0 180.0 180.0 180.0  
  cis-DZ
 cis-DFDZ
parametersa AM1 DFTb AM1 HFc HFd HFe DFTb expf
N=N 1.197 1.242 1.220 1.193 1.193 1.190 1.217 1.209
dN–H 1.019 1.043            
dN–H 1.019 1.043            
∠H1N1N2 120.6 113.0            
∠N1N2H2 120.6 113.0            
∠HNNH 0.0 0.0            
dN1–F1     1.356 1.337 1.337 1.327 1.399 1.409
dN2–F2     1.356 1.337 1.337 1.327 1.399  
∠F1N1N2     124.2 114.4 114.4 114.6 114.9 114.4
∠N1N2F2     124.2 114.4 114.4 114.6 114.9  
∠FNNF     0.0 0.0 0.0 0.0 0.0  
a

d, bond lengths in angstroms and ∠, bond angles, and dihedral angles in degrees.

b

B3LYP/6-31+G(d,p).

c

HF/6-31+G(d,p); N=Ncis (1.19323 Å); N=Ntrans (1.19208 Å); N–Fcis (1.133918 Å); N–Ftrans (1.133745 Å).

d

HF/6-31++G(d,p); N=Ncis (1.19323 Å); N=Ntrans (1.19208 Å).

e

HF/6-311+G(d,p); N=Ncis (1.19043 Å); N=Ntrans (1.18799 Å); N–Fcis (1.132657 Å); N–Ftrans (1.132601 Å).

f

Pls. See lit refs (52−54).