Electronic Structure and Physical-Chemistry Property Relationship for Oxazole Derivatives by Ab Initio and DFT Methods

Table 6

Net atomic charges for methyl-substituted oxazoles.

Compound	1	2	3	4	5	6	7	8
Oxygen	−0.5273	−0.5584	−0.5338	−0.5558	−0.5626	−0.5839	−0.5619	−0.5910
C-2	0.3869	0.5754	0.3910	0.3902	0.5701	0.5642	0.3948	0.5685
Nitrogen	−0.5190	−0.5495	−0.5300	−0.5105	−0.5653	−0.5455	−0.5289	−0.5663
C-4	−0.0217	−0.0188	0.1385	−0.0422	0.1426	−0.0288	0.1185	0.1230
C-5	0.1069	0.1024	0.0890	0.2914	0.0841	0.2899	0.2743	0.2709
C-methyl 2	—	−0.3949	—	—	−0.3768	−0.3769	—	−0.3759
C-methyl 4	—	—	−0.3437	—	−0.3436	—	−0.3413	−0.3410
C-methyl 5	—	—	—	−0.3733	—	−0.3734	−0.3676	−0.3675

Net charge calculated by ab initio.