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