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Table 4
Reaction enthalpy (∆H) in kcal/mol along the reaction paths for R–NCO by [H … OH2] leading to RNH-formamides.
| R= | H | CH3 | C2H5 | ||
|---|---|---|---|---|---|
| Method (*) | CCSD | M06-2X | CCSD | M06-2X | M06-2X |
| Basis set | aug-cc-pVTZ | aug-cc-pVTZ | aug-cc-pVTZ | aug-cc-pVTZ | aug-cc-pVTZ |
| [H2Ο … Η] + RNCO → R-NHCO + H2O | –53.66 | –51.07 | –55.64 | –52.81 | –52.13 |
| [H2Ο … H] + R NCO → R NCHO + H2O | –34.91 | –28.68 | –41.34 | –36.28 | –36.14 |
| [H2O … H] + R-NHCO → R-NHCHO + H2O | –118.49 | –118.36 | –118.63 | –118.51 | –117.83 |
| [H2O … H] + R-NCHO → R-NHCHO + H2O | –137.24 | –140.75 | –132.93 | –135.04 | –133.82 |
| [H2O … H] + R-NCO → IR1b | –3.16 | –4.14 | –4.12 | –5.86 | –7.13 |
| [H2O … H] + R-NCO → TS1b | –0.57 | –2.87 | –1.36 | –5.01 | –6.22 |
| [H2O … H] + R-NCO → TS3b | – | – | – | 7.00 | 6.99 |
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