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

Table 7

Net atomic charges for oxazole and cyanide-substituted oxazoles.

Compound	1	2	3	4	5	6	7	8
Oxygen	−0.5273	−0.5306	−0.5168	−0.5261	−0.5247	−0.5330	−0.5228	−0.5338
C-2	0.3869	0.6101	−0.4057	0.4188	0.6279	0.6399	0.4211	0.6495
Nitrogen	−0.5190	−0.4837	−0.4893	−0.5110	−0.4646	−0.4895	−0.4902	−0.4711
C-4	−0.0217	−0.0128	0.1180	0.0640	0.1242	0.0640	0.1924	0.1996
C-5	0.1069	0.1244	0.1852	0.2827	0.2027	0.3118	0.3767	0.3989
C-cyano-2	—	0.3132	—	—	0.3186	0.3146	—	0.3989
C-cyano-4	—	—	0.3000	—	0.2972	—	0.3102	0.3100
C-cyano-5	—	—	—	0.2934	—	0.2904	0.3076	0.3082

Net charge calculated by ab initio.