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Table 2

Thermodynamic function values for reactions to synthesize NH2CN at Tgas = 20 K and Pgas = 5.92 × 10−6 atm.

R/id Reaction mechanisms (NH2CN / Tgas = 20 K) ΔH° ΔS° ΔG° ΔH° ΔS° ΔG°
Ra1 HNCNH → NH2CN −2.64 0.25 −2.65 −4.83 0.74 −4.85
Ra2 3CH2+N2 →NH2CN −58.57 −41.84 −57.73 −61.59 −39.77 −60.80
Ra3 3CH2 +N2H+ → NH2CN+H+ 57.51 −7.30 57.65 57.79 −6.11 57.91
Ra4 −1.10 −5.40 −0.99 −7.05 −3.72 −6.98
Ra5 ·CN+·NH2 →NH2CN −115.22 −44.35 −114.34 −140.65 −41.95 −139.81
Ra6 ·CN+ NH3 → NH2CN+·H −9.70 −6.66 −9.57 −30.07 −4.34 −29.98
Ra7 1 HNC +3 NH → NH2 CN −96.41 −41.62 −95.58 −104.47 −40.97 −103.65
Ra8 1 HNC +·NH2 → NH2CN+·H −4.94 −5.65 −4.82 −12.91 −5.05 −12.80
Ra9 1 HNC + NH3 → NH2CN+ H2 −2.47 −7.48 −2.32 −0.81 −6.89 −0.68
Ra10 HCN+3NH→NH2CN −81.79 −41.67 −80.96 −86.52 −40.03 −85.72
Ra11 HCN+N2H+ →NH2CN+·N+ 200.21 0.40 200.20 197.41 1.03 197.39
Ra12 HCN+·NH2 →NH2CN+·H −9.68 −5.69 9.80 5.04 −4.10 5.13
Ra13 HCN+NH3 → NH2CN+H2 12.15 −7.52 12.30 17.14 −5.95 17.25
Ra14 CH4 +N2H+ → NH2CN+H3+ 66.45 2.38 66.40 69.38 2.35 69.33
Ra15 ·H2CO+1N2O→NH2CN+3O2 38.92 0.91 38.90 43.84 2.02 43.80
Ra16 ·H2NC+·N→NH2CN −268.22 −44.57 −267.33 −167.31 −41.33 −166.48
Ra17 ·H2NC+·3NH→NH2CN+·H −190.36 −7.96 −190.20 −95.37 −4.72 −95.27
Ra18 ·H2NC+·NH2 →NH2CN+H2 −201.93 −11.50 −201.70 −102.30 −8.25 −102.14
Ra19 ·H2NC+1N2O→NH2CN+·NO −156.03 0.00 −156.03 −48.35 2.04 −48.39
Ra20 ·H2NC+HCN→NH2CN+·CH −47.33 24.93 −47.83 56.48 27.51 55.93
Ra21 ·H2NC+HOCN→NH2CN+·COH −102.48 0.02 −102.48 0.11 1.60 0.08
Ra22 ·H2CN+1N2O→NH2CN+·NO −22.76 −0.19 −22.75 −26.17 0.80 −26.19
Ra23 HCNO+·NH2 → NH2CN+2·OH −43.23 2.23 −43.27 −42.96 0.01 −42.96
Ra24 HCNO+ NH3 → NH2CN+H2O −54.86 0.86 −54.88 −54.91 −1.41 −54.88
Ra25 HNCO+ NH3 → NH2CN+H2O 13.88 −2.87 13.93 12.63 −1.87 12.66
Ra26 HOCN+NH3 → NH2CN+H2O −10.79 −3.17 −10.72 −12.05 −2.72 −11.99
Ra27 CNCN+H2O→NH2CN+1CO −34.86 6.32 −34.98 −35.76 2.62 −35.81
Ra28 C2H4+N2 →NH2CN+3CH2 112.88 4.78 112.79 112.57 6.51 112.44
Ra29 H2CNH1 + HCN→ NH2CN+3CH2 73.27 0.66 73.26 73.04 2.15 73.00
Ra30 H2CNH1 +·NO→NH2CN+·2OH −1.52 −3.48 −1.45 −3.48 −1.39 −3.46
Ra31 HCNH+ +NH3→ NH2CN+H3+ 81.87 26.67 81.33 84.34 −0.86 84.36
Ra32 HCNH+ + HNO→ NH2CN+OH+ 146.22 0.34 146.22 160.18 −0.26 160.18
Ra33 HCNH+ +1N2O→ NH2CN+NO+ 21.27 4.72 21.17 20.42 3.17 20.36
Ra34 ·HNCN+·H→NH2CN −94.33 −38.28 −93.57 −111.35 −37.28 −110.61
Ra35 ·HNCN+H2 →NH2CN+·H 8.71 1.25 8.69 −12.86 2.17 −12.90
Ra36 ·HNCN+3NH→NH2CN+·N −16.47 −1.67 −16.44 −39.41 −0.67 −39.40
Ra37 ·HNCN+·NH2 → NH2CN+3NH −2.86 −2.30 −2.01 −19.79 −1.35 −19.76
Ra38 ·HNCN+NH3 → HN2CN+·NH2 11.19 −0.58 11.20 −0.77 0.33 −0.77
Ra39 ·HNCN+3CH2 →NH2CN+·CH 4.77 24.34 4.29 −6.60 25.22 −7.10
Ra40 ·HNCN+ ·CH3 → NH2CN+3CH2 14.54 0.36 14.53 −2.82 0.75 −2.83
Ra41 ·HNCN+H2O→NH2CN+·2OH 22.82 0.79 22.81 11.18 1.75 11.15
Ra42 ·HNCN+1HNC→NH2CN+·CN 15.95 0.43 15.95 16.39 −0.38 16.40
Ra43 ·HNCN+HCN→NH2CN+·CN 30.57 0.38 30.56 34.34 0.56 34.33
Ra44 ·HNCN+HNCO→NH2CN+·NCO 84.71 −0.60 84.73 4.18 0.37 4.17
Ra45 ·HNCN+HOCN→NH2CN+·NCO 60.05 −0.90 60.07 −20.49 −0.48 −20.48
Ra46 ·HNCN+HCNO→NH2CN+·CNO 45.68 2.87 45.63 7.31 1.53 7.27
Ra47 ·HNCN+ ·HNCN→ NH2CN+·NCN 16.31 −51.82 17.34 0.22 −3.71 0.29
Ra48 NH2 CHO + ·N → NH2CN+ ·2OH −25.49 −0.92 −25.47 −17.52 −2.17 −17.47
Ra49 NH2CHO +N2 → NH2CN+HNO 103.38 2.76 103.32 107.28 1.49 107.25
Ra50 NH2CHO+3NH→NH2CN+H2O −64.78 −3.38 −64.71 −68.11 −4.59 −68.02
Ra51 NH2CHO+NO→NH2CN+·HO2 77.53 1.59 77.50 64.55 0.20 64.54
Ra52 NH2CHO+·CN→NH2CN+·HCO −17.77 0.94 −17.79 −35.18 −0.06 −35.18
Ra53 NH2CHO+HNO → NH2CN+H2O2 20.30 0.28 20.30 19.35 −1.23 19.37
Ra54 NH2CHO +NH2 → NH2CN+ ·2OH+H2 10.46 23.16 3.55 47.49 30.91 46.87
Ra55 NH2CHO +N2H → NH2CN+ NO +H2 38.61 32.92 37.95 37.42 31.74 36.78
Ra56 NH2 CHO + 1HNC → NH2 CN + trans−1 HOCH 57.93 1.85 57.89 58.64 −0.91 58.66
Ra57 NH2CHO+HCN → NH2CN + trans 1HOCH 72.55 1.80 72.51 76.59 0.03 76.59
Ra58 NH2CHO+1N2O→NH2CN+trans−HONO 39.08 2.42 39.03 47.03 1.31 47.00
Ra59 NH2CHO+1N2O→NH2CN+cis−HONO 39.45 2.44 39.40 47.57 1.03 47.55
Ra60 CH3NH2+·CN→NH2CN+·CH3 −33.15 −2.42 −33.11 −48.96 −1.06 −48.93

Notes. Values in black correspond to CCSD(T)-F12/cc-pVTZ-F12 energies while the blue ones belong to MP2/aug-cc-pVDZ. All presented energies are corrected with their respective ZPVE energies.

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