Some examples of the diverse research done by chemistry experts include discovery of new medicines and vaccines, improving understanding of environmental issues, and development of new chemical products and materials. 643-79-8, Name is Benzene-1,2-dicarboxaldehyde, molecular formula is C8H6O2, SDS of cas: 643-79-8, belongs to phthalazine compound, is a common compound. In a patnet, author is Piryaei, Forozan, once mentioned the new application about 643-79-8.
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).2H(2)O 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, H-1 NMR, C-13 NMR, mass spectra, and elemental analyses. The IR spectra data and H-1 NMR and C-13 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 (eta), electronic chemical potential (mu), and electrophilicity (omega) were investigated for the structures. Thus, there was an excellent agreement between experimental and theoretical results.
I hope this article can help some friends in scientific research. I am very proud of our efforts over the past few months and hope to 643-79-8 help many people in the next few years. SDS of cas: 643-79-8.
Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem