Synthesis, spectral characterization, SC-XRD, HSA, DFT and catalytic activity of a dioxidomolybdenum complex with aminosalicyl-hydrazone Schiff base ligand: An experimental and theoretical approach was written by Kargar, Hadi;Fallah-Mehrjardi, Mehdi;Behjatmanesh-Ardakani, Reza;Munawar, Khurram Shahzad;Ashfaq, Muhammad;Tahir, Muhammad Nawaz. And the article was included in Polyhedron in 2021.Computed Properties of C7H6Cl2O This article mentions the following:
A new dioxidomolybdenum(VI) complex has been successfully prepared by the reaction of an ONO donor Schiff base, derived by condensing 4-amino-2-hydroxybenzohydrazide and 3-methoxysalicylaldehyde, with MoO2(acac)2. The structures of synthesized products were explored spectroscopically through FT-IR, 1H & 13C NMR and by elemental composition (CHN) through combustion anal. The structural investigations of the dioxidomolybdenum(VI) complex were accomplished by taking its diffraction data through X-ray crystallog. The tridentate Schiff base ligand is bonded to the central metal through its deprotonated enolic and phenolic oxygen atoms and by the nitrogen of the azomethine group. The interpretation of the data obtained through diffraction anal. validates the distorted octahedral geometry of the prepared metal complex. QTAIM, MEP and NCI calculations and Hirshfeld surface anal. were performed to investigate the nature and types of non-covalent linkages present among the sample mols. The theor. calculations, performed by DFT using the B3LYP/Def2-TZVP level of theory, direct that the intended outcomes are in compliance with the actual consequences. Furthermore, the catalytic potential of the molybdenum complex was explored for the selective oxidation of benzylic alcs. to the desirable aryl aldehydes at room temperature in the presence of 70% aqueous tert-Bu hydroperoxide (TBHP) under solvent-free conditions. The main advantage of the present catalytic work is the accomplishment of reaction in a short period of time, high percentage yield and easy work-out procedure. In the experiment, the researchers used many compounds, for example, (2,4-Dichlorophenyl)methanol (cas: 1777-82-8Computed Properties of C7H6Cl2O).
(2,4-Dichlorophenyl)methanol (cas: 1777-82-8) belongs to alcohols. Alcohols are among the most common organic compounds. They are used as sweeteners and in making perfumes, are valuable intermediates in the synthesis of other compounds, and are among the most abundantly produced organic chemicals in industry. Tertiary alcohols cannot be oxidized at all without breaking carbon-carbon bonds, whereas primary alcohols can be oxidized to aldehydes or further oxidized to carboxylic acids.Computed Properties of C7H6Cl2O
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts