Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates

Table 2

Calculated (B3LYP/6-311++G**) Mulliken, APT, NPA, MK, and ChelpG atomic charges (𝑒=1.6021892×10⁻¹⁹ C) for lithium, sodium, and potassium phenoxyacetates.

Atom	Mulliken			APT			NPA			MK		ChelpG
	LiPA	NaPA	KPA	LiPA	NaPA	KPA	LiPA	NaPA	KPA	LiPA	NaPA	LiPA	NaPA
C1	−0.20	−0.19	−0.28	0.67	0.68	0.69	0.32	0.33	0.33	0.51	0.55	0.43	0.47
C2	0.34	0.32	0.42	−0.19	−0.20	−0.20	−0.29	−0.30	−0.30	−0.31	−0.33	−0.27	−0.29
H2a	0.16	0.16	0.16	0.06	0.06	0.06	0.21	0.21	0.21	0.12	0.13	0.11	0.12
C3	−0.25	−0.27	−0.27	0.06	0.06	0.07	−0.18	−0.19	−0.19	−0.08	−0.07	−0.04	−0.02
H3a	0.17	0.17	0.17	0.03	0.03	0.02	0.20	0.20	0.20	0.12	0.12	0.09	0.08
C4	−0.31	−0.31	−0.26	−0.15	−0.16	−0.16	−0.24	−0.24	−0.24	−0.23	−0.24	−0.15	−0.20
H4a	0.14	0.14	0.14	0.03	0.03	0.03	0.20	0.20	0.20	0.13	0.13	0.09	0.10
C5	−0.11	−0.10	−0.17	0.06	0.07	0.07	−0.19	−0.19	−0.19	−0.04	−0.03	−0.06	−0.03
H5a	0.16	0.16	0.16	0.03	0.03	0.02	0.20	0.20	0.20	0.11	0.11	0.09	0.08
C6	−0.20	−0.19	−0.17	−0.17	−0.18	−0.18	−0.24	−0.24	−0.24	−0.33	−0.36	−0.23	−0.28
H6a	0.19	0.19	0.19	0.06	0.06	0.06	0.22	0.22	0.22	0.17	0.17	0.13	0.14
O7	−0.07	−0.07	−0.07	−0.93	−0.95	−0.96	−0.53	−0.53	−0.53	−0.51	−0.46	−0.49	−0.49
C8	0.35	0.44	−0.90	0.45	0.47	0.46	−0.12	−0.12	−0.13	0.38	0.19	0.40	0.34
H8a	0.19	0.19	0.18	−0.03	−0.04	−0.04	0.20	0.19	0.19	0.02	0.03	−0.03	−0.02
H8b	0.19	0.19	0.18	−0.03	−0.04	−0.04	0.20	0.19	0.19	0.02	0.03	−0.03	−0.02
C9	−0.30	−0.32	−0.37	1.23	1.21	1.25	0.76	0.76	0.77	0.77	0.78	0.71	0.77
O10	−0.30	−0.43	−0.48	−0.95	−0.95	−0.99	−0.78	−0.78	−0.79	−0.70	−0.77	−0.77	−0.78
O11	−0.32	−0.45	−0.49	−1.03	−1.03	−1.07	−0.83	−0.83	−0.83	−0.98	−0.84	−0.83	−0.84
M	0.17	0.38	1.09	0.82	0.85	0.93	0.89	0.92	0.94	0.90	0.87	0.84	0.86
Ring	−0.73	−0.74	−0.73	0.28	0.27	0.29	−0.82	−0.83	−0.83	−0.48	−0.48	−0.32	−0.35
COO	−0.92	−1.20	−1.34	−0.75	−0.77	−0.81	−0.85	−0.85	−0.85	−0.91	−0.83	−0.89	−0.85