Research Article
Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors
Table 5
Thermodynamic parameters in (kJ/mol) of the tautomers calculated using less-expensive wB97X-D/6-31G(d) computational model.
| Tautomer | Gas phase | Acetonitrile | Relative energy | H | G | Relative energy | H | G |
| 2 | 0 | −3482461.966 | −3482630.103 | 0 | −3482505.024 | −3482677.546 | 2-1 | 16.67 | −3482444.454 | −3482612.486 | −6.43 | −3482511.089 | −3482683.663 | 2-2 | 19.93 | −3482441.645 | −3482609.834 | −16.19 | −3482520.41 | −3482692.826 | 3 | 0 | −4330401.034 | −4330574.264 | 0 | −4330442.438 | −4330620.237 | 3-1 | 26.45 | −4330365.747 | −4330537.638 | −13.52 | −4330447.715 | −4330624.07 | 3-2 | 22.22 | −4330369.659 | −4330541.209 | −23.99 | −4330457.876 | −4330633.889 | 6 | 0 | −3630234.663 | −3630415.639 | 0 | −3630280.845 | −3630466.941 | 6-1 | 74.94 | −3630157.368 | −3630335.692 | 61.13 | −3630217.623 | −3630400.936 |
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