Chemistry is the science of change. But why do chemical reactions take place? Why do chemicals react with each other? The answer is in thermodynamics and kinetics, COA of Formula: https://www.ambeed.com/products/696-63-9.html, 696-63-9, Name is 4-Methoxythiophenol, SMILES is SC1=CC=C(OC)C=C1, 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.
A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 696-63-9. COA of Formula: https://www.ambeed.com/products/696-63-9.html.
Reference:
Phthalazine – Wikipedia,
,Phthalazine | C8H6N2 – PubChem