Chemical Research Letters, May 2021. As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world., Computed Properties of https://www.ambeed.com/products/1707-03-5.html, Introducing a new discovery about 1707-03-5, Name is Diphenylphosphinic acid, molecular formula is C12H11O2P, belongs to pyrrolines compound. In a document, author is Esme, Asli.
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.
Therefore, this conceptually novel strategy might open impressive avenues to establish green and sustainable chemistry platforms. 1707-03-5, you can contact me at any time and look forward to more communication. Computed Properties of https://www.ambeed.com/products/1707-03-5.html.
Reference:
Pyrroline – Wikipedia,
,1-Pyrroline | C4H7N – PubChem