Efficient ZrO(NO₃)_2.2H₂O Catalyzed Synthesis of 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones and Electronic Properties Analyses, Vibrational Frequencies, NMR Chemical Shift Analysis, MEP: A DFT Study

Table 8

Experimentally measured and calculated ¹³C chemical shifts δ (ppm vs TMS) of the compound (5b).

^13C NMR	EXP	Calculated
		B3LYP/3-21G	B3LYP/6-311+G^∗∗	HF/3-21G	HF/6-311+G^∗∗
2CH3	26.82–28.12	26.43–29.11	26.83–29.11	25.31–31.74	28.88–30.11
C	32.45	37.41	32.51	36.42	36.77
CH2	42.43	43.33	42.51	41.23	42.21
CH2	50.68	58.13	51.67	59.11	57.32
CH	64.45	70.41	63.78	72.31	71.20
Aromatic and olefinic carbons	114.38	86.90	115.77	89.99	85.90
	123.32	93.88	123.46	97.67	91.63
	128.22	94.84	129.22	97.91	96.41
	128.67	97.22	129.63	83.23	126.99
	128.90	97.71	129.77	84.89	128.71
	129.07	97.97	130.11	85.99	128.86
	129.26	100.82	130.28	112.92	128.32
	129.46	101.89	130.49	113.55	129.27
	129.89	119.29	130.80	114.41	129.64
	130.34	127.48	131.45	129.99	129.83
	133.01	129.17	134.89	130.89	130.22
	134.70	148.29	135.03	137.98	134.60
C=O(1)	161.00	—	160.27	—	159.21
C=O(2)	163.41	—	162.11	—	160.41