Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment., COA of Formula: https://www.ambeed.com/products/93-28-7.html, 93-28-7, Name is Eugenol Acetate, SMILES is CC(OC1=CC=C(CC=C)C=C1OC)=O, belongs to phthalazine compound. In a document, author is Biroon, Shabnam Saberi, introduce the new discover.
The one-pot three-component synthesis for the preparation of 1H-indazolo[1,2-b] phthalazine-1,6,11(13H)-triones through condensation of phthalimide, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of a novel catalytic amount of ZrO(NO3)(2).2H(2)O at reflux conditions in water has been reported. Quantum theoretical calculations for the three structures of compounds (5a, 5b, and 5c) were performed using the G3MP2, LC-omega PBE, MP2, and B3LYP methods with the 6-311 + G** basis set. After optimizing the structures, 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, and elemental analysis. IR spectra data and H-1 NMR and C-13 NMR chemical shifts computations of the 1H-indazolo[1,2-b]phthalazine-1,6,11(13H)-trione derivatives in the ground state were calculated. Frontier molecular orbitals, total density of states, thermodynamic parameters, and molecular electrostatic potentials 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. Consequently, there was an excellent agreement between experimental and theoretical results.
Interested yet? Read on for other articles about 93-28-7, you can contact me at any time and look forward to more communication. COA of Formula: https://www.ambeed.com/products/93-28-7.html.
Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem