One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 1707-03-5, Name is Diphenylphosphinic acid, formurla is C12H11O2P. In a document, author is Esme, Asli, introducing its new discovery. Computed Properties of C12H11O2P.
Spectroscopic calculations, Hirshfeld surface analysis, and molecular docking studies of anticancer 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile
The title compound 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile was deliberated by proton nuclear magnetic resonance, ultraviolet-visible, and Fourier transform infrared spectroscopy techniques. The theoretical optimized geometrical parameters (bond lengths, bond angles and dihedral angles), vibrational wavenumbers, and the non-linear optical properties were calculated using the density functional theory with the Becke, 3-parameter, Lee-Yang-Parr functional method. Hirshfeld surface and two-dimensional fingerprint plot analyses have been performed to study the nature of intermolecular interactions within the crystal structure. The ultraviolet-visible spectrum, global chemical reactivity descriptors, the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies in acetonitrile solvent have performed by Time-Dependent Density Functional Theory approach. The molecular electrostatic potential used to predict the reactive sites indicates that the nitrogen atom of the nitrile group is prone to electrophilic attack, and the hydrogen atoms belonging to the amino group to nucleophilic attack. The first-order hyperpolarizability value indicates that the title compound is a useful claimant as non-linear optical material studies. The reduced density gradient function based on electron density provides a simple, clear, and practical method to research non-covalent interactions was investigated. Molecular docking studies of the title compound have been performed, which suggests that the title molecule may act as a potential anticancer agent.
If you are hungry for even more, make sure to check my other article about 1707-03-5, Computed Properties of C12H11O2P.
Reference:
Pyrroline – Wikipedia,
,1-Pyrroline | C4H7N – PubChem