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

Iran SHEIKHSHOAIE; Yousef EBRAHIMIPOUR; Mahdiyeh SHEIKHSHOAEE

Authors

Iran SHEIKHSHOAIE Chemistry Department, Shahid Bahonar University of Kerman 76169
Yousef EBRAHIMIPOUR Chemistry Department, Payame Nour University of Mashhad
Mahdiyeh SHEIKHSHOAEE Department of Mining Engineering, Shahid Bahonar University of Kerman

Keywords:

DFT calculations, X-ray, cis-dioxomolybdenum (VI), Schiff base, Mo(VI) complexes

Abstract

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 Å, b = 15.835 Å, c = 13.119 Å, V = 1388.79 Å³, and Z = 4.

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Author Biographies

Iran SHEIKHSHOAIE, Chemistry Department, Shahid Bahonar University of Kerman 76169

Shahid Bahonar University of Kerman

Yousef EBRAHIMIPOUR, Chemistry Department, Payame Nour University of Mashhad

Chemistry Department, Payame Nour University of Mashhad

Mahdiyeh SHEIKHSHOAEE, Department of Mining Engineering, Shahid Bahonar University of Kerman

Department of Chemistry, Payame Nour University of Kerman

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