Theoretical and Experimental Studies on Alkali Metal Phenoxyacetates

Table 3

Calculated (B3LYP/6-311++G**) as well as experimental chemical shifts (¹H and ¹³C NMR) of alkali metal phenoxyacetates (ppm).

Atom	LiPA		NaPA		KPA		RbPA	CsPA
	Exp.	Calc.	Exp.	Calc.	Exp.	Calc.	Exp.	Exp.
H2a	6.848	6.640	6.834	6.650	6.781	6.660	6.828	6.825
H3a	7.211	7.283	7.204	7.297	7.185	7.269	7.194	7.196
H4a	6.835	6.889	6.818	6.923	6.760	6.880	6.786	6.787
H5a	7.211	7.293	7.204	7.321	7.185	7.301	7.194	7.196
H6a	6.848	7.274	6.834	7.209	6.781	7.209	6.828	6.825
H8a	4.210	4.029	4.110	4.237	4.010	4.121	4.080	4.060
H8b	4.210	4.093	4.110	4.236	4.010	4.121	4.080	4.060
C1	158.76	166.94	159.01	166.11	159.30	166.48	159.08	159.18
C2	129.06	113.06	128.93	112.4	128.88	112.26	128.96	128.92
C3	119.80	133.33	119.50	133.58	119.15	133.55	119.40	119.27
C4	114.50	122.86	114.50	123.02	114.41	122.53	114.40	114.39
C5	119.80	134.07	119.50	133.6	119.15	133.39	119.40	119.27
C6	129.06	123.04	128.93	122.74	128.88	122.78	128.96	128.92
C8	67.48	68.15	67.83	67.58	68.11	67.72	67.61	67.96
C9	172.75	178.09	170.85	184.5	169.25	184.05	169.62	169.53