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 11

Correlation of calculated and experimental ¹H NMR,¹³C NMR, and IR of the compounds.

Compounds		B3LYP/3-21G	B3LYP/6-311+G^∗∗	HF/3-21G	HF/6-311+G^∗∗
5a	HNMR	0.9975	0.9999	0.9991	0.9974
5b		0.9986	0.9999	0.9985	0.9997
5c		0.9996	0.9995	0.9990	0.9998
5a	CNMR	0.9977	0.9995	0.9992	0.9975
5b		0.9983	0.9999	0.9990	0.9998
5c		0.9986	0.9998	0.9998	0.9999
5a	IR	0.9953	0.9995	0.9995	0.9978
5b		0.9986	0.9999	0.9988	0.9990
5c		0.9970	0.9997	0.9983	0.9991