Quantum chemical calculations and X-ray crystallographic studies of cis-dioxomolybdenum(VI) Schiff base complex |
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| Authors: | Iran Sheikhshoaie Alireza Akbari S Yousef Ebrahimipour |
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| Institution: | 1. Chemistry Department, Shahid Bahonar University of Kerman, Kerman 76169, Iran;2. Group of Organometallic Catalysts, Shahid Bahonar University of Kerman, Iran;3. Chemistry Department, Payame Nour University (PNU), Mashhad, Iran |
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| Abstract: | Treatment of the Schiff base 2-((E)-(2-hydroxy propylimino)methyl)phenol with MoO2(acac)2 in dry methanol gave the mononuclear complex (methanol{6-(2-oxidopropyl)iminometh-yl]phenolato}dioxidomolybdenum(VI), which was characterized by X-ray crystal analysis, and it has monoclinic space group p21/c, and a = 10.330(17) Å, b = 9.397(15) Å, c = 13.695(2) Å, V = 1252.1(3) Å3, and Z = 4. B3LYP theoretical method with DZP basis sets calculations nicely reproduces the X-ray experimental geometry, molecular orbital levels and the other structural properties for this complex. |
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| Keywords: | Quantum chemistry B3LYP/DZP X-ray Schiff base |
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