Structural Investigation of Methanol {6-[(2-oxidopropyl)iminomethyl] phenolato} dioxidomolybdenum(VI) by X-Ray Crystallography and DFT Calculations

This article presents the computational calculations of a cis-dioxomolybdenum(VI) complex by using density functional theory (DFT) with a DZP basis set (double zeta polarized basis set). The Schiff base 2-((E)-(2-hydroxypropylimino)methyl)-6-methoxyphenol was treated with MoO2(acac)2 in dry methanol to produce the mononuclear complex methanol{2-methoxy-6-[(2-oxidopropyl) iminomethyl]phenolato} dioxidomolybdenum(VI), whose structure has been solved and successfully refined in the monoclinic space group P21/c, with a = 6.755 , b = 15.835 , c = 13.119 , V = 1388.79 3, and Z = 4.