The synthesis of 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives, using one-pot three-component condensation reaction of 3-nitrophthalic anhydride, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of ZrO(NO3)2.2H2O as the novel catalyst and in reflux conditions in EtOH was reported. Quantum theoretical calculations for three structures of compounds (5a, 5b, and 5c) were performed using the Hartree–Fock (HF) and density functional theory (DFT). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, mass spectra, and elemental analyses. The IR spectra data and 1H NMR and 13C NMR chemical shift computations of the 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives in the ground state were calculated. Frontier molecular orbitals (FMOs), total density of states (DOS), thermodynamic parameters, and molecular electrostatic potential (MEP) of the title compounds were investigated by theoretical calculations. Molecular properties such as the ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (µ), and electrophilicity (ω) were investigated for the structures. Thus, there was an excellent agreement between experimental and theoretical results.

中文翻译：

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高效 ZrO(NO3)2.2H2O 催化合成 1H-Indazolo[1,2-b] phthalazine-1,6,11(13H)-triones 和电子特性分析、振动频率、NMR 化学位移分析、MEP：DFT 研究

1H-吲唑并[1,2-b]酞嗪-1,6,11(13H)-三酮衍生物的合成，使用3-硝基邻苯二甲酸酐、肼一水合物、二甲酮和芳香醛的一锅三组分缩合反应报道了在 ZrO(NO3)2.2H2O 作为新型催化剂和在 EtOH 中的回流条件下。使用 Hartree-Fock (HF) 和密度泛函理论 (DFT) 对化合物的三种结构（5a、5b 和 5c）进行量子理论计算。从优化的结构中获得几何参数，并将实验测量值与计算数据进行比较。产物的结构经IR、1H NMR、13C NMR、质谱和元素分析证实。1H-indazolo[1,2-b]phthalazine-1,6 的 IR 光谱数据和 1H NMR 和 13C NMR 化学位移计算，计算了基态的 11(13H)-三酮衍生物。通过理论计算研究了标题化合物的前沿分子轨道 (FMO)、总态密度 (DOS)、热力学参数和分子静电势 (MEP)。研究了结构的电离势 (I)、电子亲和力 (A)、化学硬度 (η)、电子化学势 (μ) 和亲电性 (ω) 等分子特性。因此，实验和理论结果之间存在极好的一致性。研究了结构的电离势 (I)、电子亲和力 (A)、化学硬度 (η)、电子化学势 (μ) 和亲电性 (ω) 等分子特性。因此，实验和理论结果之间存在极好的一致性。研究了结构的电离势 (I)、电子亲和力 (A)、化学硬度 (η)、电子化学势 (μ) 和亲电性 (ω) 等分子特性。因此，实验和理论结果之间存在极好的一致性。