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Table 3

TDDFT electronic excitation energies (in eV) of the complexes calculated with B3LYP/cc-pVTZ and ωB97/cc-pVTZ.

B3LYP ωB97


Figure Molecule E1 E2 E3 E4 E5 E1 E2 E3 E4 E5

Fig.  1.A C2H4 + HCNH+  →  [C2H4:HCNH]+ 3.81 3.86 5.64 5.73 7.14 5.56 5.73 7.37 7.98 8.17
Oscillator strength 0.002 0.00 0.00 0.00 0.086 0.014 0.00 0.00 0.093 0.199
Fig.  1.B C2H4+HNCH+  →  [C2H4:HNCH]+ 4.84 4.91 6.41 6.59 7.92 6.57 6.84 7.62 8.14 8.27
Oscillator strength 0.004 0.00 0.00 0.00 0.00 0.037 0.00 0.00 0.00 0.235
Fig.  1.C C2H4+HCNH+  →  [C2H4:HCNH]+, Boat 6.71 7.41 7.61 7.93 9.55 7.01 7.74 7.99 8.56 9.79
Oscillator strength 0.00 0.003 0.105 0.095 0.001 0.00 0.002 0.15 0.076 0.001
Fig.  1.D C2H4+HCNH+  →  [C2H4:HCNH]+, Bridge 3.51 6.54 6.7 7.27 7.97 3.68 6.98 7.13 7.65 8.54
Oscillator strength 0.001 0.003 0.029 0.012 0.248 0.001 0.041 0.029 0.025 0.343
Fig.  2.A C2H4+H2CNH  →  [C2H4:H2CNH2]+ 4.62 5.86 6.97 7.37 7.62 5.32 7.28 7.61 8.04 8.44
Oscillator strength 0.309 0.00 0.023 0.139 0.003 0.314 0.00 0.245 0.00 0.001
Fig.  2.B C2H4+H2CNH  →  [C2H4:H2CNH2]+, Boat 8.81 8.87 9.66 9.92 10.03 9.71 9.97 10.68 10.87 10.88
1 A Oscillator strength 0.019 0.004 0.032 0.004 0.044 0.026 0.003 0.031 0.006 0.005
Fig.  3.A HCCH+HCNH+  →  [HCCH:HCNH]+ 4.12 4.31 4.4 4.5 6.73 5.8 6.08 6.39 6.45 7.12
Oscillator strength 0.00 0.016 0.001 0.00 0.00 0.00 0.002 0.00 0.014 0.00
Fig.  3.B HCCH+HNCH+  →  [HCCH:HNCH]+ 4.89 5.1 5.34 5.45 6.74 6.19 6.81 7.39 7.44 7.51
Oscillator strength 0.00 0.014 0.001 0.00 0.00 0.00 0.001 0.012 0.00 0.00
Fig.  3.C HCCH+HNCH+  →  [HCCH:HNCH]+, Boat 2.81 5.62 6.52 7.37 7.4 3.03 5.82 6.85 7.72 7.92
Oscillator strength 0.005 0.00 0.00 0.00 0.027 0.005 0.00 0.00 0.00 0.035
Fig.  4 HCN+C2H  →  [HCN:C2H3]+ 5.1 5.76 7.25 7.65 8.35 5.73 6.08 7.52 8.19 8.68
Oscillator strength 0.00 0.3 0.00 0.00 0.11 0.00 0.327 0.00 0.00 0.264
Fig.  5.A HCC+ + HCN  →  HCCHCN+, Branched 3.06 3.33 4.9 5.34 6.39 3.17 3.39 5.6 6.04 7.69
Oscillator strength 0.00 0.007 0.011 0.021 0.365 0.00 0.009 0.016 0.177 0.299
Fig.  5.B HCC+ + NCH  →  [HCCNCH]+, Linear 4.32 4.46 4.47 7.46 8.74 4.46 4.66 4.67 7.89 8.67
1Σ Oscillator strength 0.00 0.00 0.00 1.058 0.00 0.00 0.00 0.00 1.249 0.00
Fig.  6.A HCCC+ + HCN  →  [HCCC(H)NCH]+, Branched 1.62 1.7 4.32 4.39 5.11 1.66 2.26 5.08 6.41 6.44
Oscillator strength 0.00 0.003 0.006 0.001 0.00 0.00 0.006 0.187 0.104 0.00
Fig.  6.B HCCC+ + HCN  →  [HCCCNCH]+, Linear 0.83 3.21 4.32 4.62 5.37 0.89 3.44 4.54 5.47 5.74
Oscillator strength 0.001 0.001 0.028 0.002 0.315 0.001 0.001 0.062 0.003 0.343
Fig.  7 H2CCH2+H2CNH+  →  [H2CCH2:H2CNH]+ 2.27 3.39 3.81 4.15 4.4 2.29 3.67 4.09 4.61 4.77
Oscillator strength 0.23 0.00 0.001 0.003 1.00 0.21 0.002 0.003 0.001 0.01
Fig.  8.A H2CNH2 + H2CNH  →  [H2CNH2], Pi-stack 2.86 4.29 4.94 5.16 5.23 2.5 4.89 5.43 5.48 5.78
Oscillator strength 0.208 0.018 0.00 0.00 0.00 0.237 0.008 0.015 0.00 0.00
Fig.  8.B H2CNH2 + H2CNH  →  [H2CNH2], Trans 3.01 4.99 5.68 6.16 6.38 3.02 4.99 5.68 6.16 6.38
Oscillator strength 0.195 0.00 0.00 0.002 0.00 0.195 0.00 0.00 0.002 0.00

Notes. Underneath the excitation energies the dimensionless oscillator strengths are presented. The electronic ground state is noted in the column with the figure name (the row below the figure name). 1 eV = 23.0605 kcal mol-1 = 1.16045  ×  104 K.

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