Synthesis of Some Pyrimidine, Pyrazole, and Pyridine Derivatives and Their Reactivity Descriptors

Table 2

Effect of the solvent on computed reactivity indices in eV sorted according to descending nucleophilicity in the gas phase.

Molecule	Gas				Acetonitrile
	μ	η	ω	N	μ	η	ω	N
4	−4.26	3.65	2.49	1.21	−4.32	3.48	2.68	1.32
5	−4.66	3.50	3.10	0.96	−4.46	3.32	3.00	1.34
1	−4.76	3.61	3.14	0.76	−4.63	3.48	3.08	1.01
6	−4.70	3.71	2.97	0.72	−4.59	3.59	2.93	0.95
2	−4.73	3.79	2.95	0.60	−4.65	3.66	2.95	0.81
3	−4.77	3.76	3.02	0.60	−4.68	3.66	2.99	0.79