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

Figure 2

HOMO-LUMO frontier orbital of the newly synthesized molecules and the starting molecule (red color represents negative phase while the blue color points to the positive one). All molecules containing one or three nitro groups are of noticeable charge transfer character showing larger contribution of the orbitals localized on the nitro groups in the LUMOs.