Table 3
TDDFT electronic excitation energies (in eV) of the complexes calculated with B3LYP/cc-pVTZ and ωB97/cc-pVTZ.
| B3LYP | ωB97 | |||||||||||
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| Figure | Molecule | E1 | E2 | E3 | E4 | E5 | E1 | E2 | E3 | E4 | E5 | |
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| 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 | |
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|
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 | |
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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 | |
|
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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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