title: A novel tridentate Schiff base dioxo-molybdenum(VI) complex: synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, ¹H NMR and ¹³C NMR spectra.
abstract: A new dioxo-molybdenum(VI) complex [MoO(2)(L)(H(2)O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H(2)L) and MoO(2)(acac)(2). The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the UV-visible, FTIR, (1)H NMR and (13)C NMR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TDDFT) method is used to calculate the electronic transitions of the complex. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR shielding tensors computed at the B3LYP/DGDZVP level of theory is in agreement with experimental (1)H NMR spectra. However, the (13)C NMR shielding tensors computed at the B3LYP level, employing a combined basis set of DGDZVP for Mo and 6-31+G(2df,p) for other atoms, are in better agreement with experimental (13)C NMR spectra. The electronic transitions calculated at the B3LYP/DGDZVP level by using TD-DFT method is in accordance with the observed UV-visible spectrum of the compound.
authors.affiliation: Department of Chemistry, Shahid-Bahonar University of Kerman, Kerman 76169, Iran. vahidsaheb@mail.uk.ac.ir
authors.forename: Vahid
authors.initials: V
authors.lastname: Saheb
authors.forename: Iran
authors.initials: I
authors.lastname: Sheikhshoaie
authors.forename: Helen
authors.initials: H
authors.lastname: Stoeckli-Evans
mesh_terms: D000042:Absorption; D002247:Carbon Isotopes; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D004583:Electrons; D008279:Magnetic Resonance Imaging; D008962:Models, Theoretical; D008968:Molecular Conformation; D008982:Molybdenum / Q000737:chemistry*; D011522:Protons; D012545:Schiff Bases / Q000138:chemical synthesis* / Q000737:chemistry*; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D014732:Vibration
chemical_list: D002247:Carbon Isotopes; D056831:Coordination Complexes; D011522:Protons; D012545:Schiff Bases; D008982:Molybdenum