| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231095 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 8 Pages |
A new dioxo-molybdenum(VI) complex [MoO2(L)(H2O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H2L) and MoO2(acac)2. The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV–visible, 1H NMR and 13C 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, 1H NMR and 13C 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 1H NMR shielding tensors computed at the B3LYP/DGDZVP level of theory is in agreement with experimental 1H NMR spectra. However, the 13C 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 13C 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.
Graphical abstractThe novel dioxo-molybdenum(VI) complex [MoO2(L)(H2O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand and characterized by IR, 1H NMR, 13C NMR spectroscopy and single-crystal X-ray analysis. Quantum chemical methods are used to reproduce the structure, UV–visible, FTIR, 1H NMR and 13C NMR spectra of the compound.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► A novel dioxo-molybdenum(VI) complex has been synthesized. ► It is used for single-crystal X-ray analysis and measuring FTIR, UV–visible, 1H NMR and 13C NMR spectra. ► The chemical shifts predicted by DFT-B3LYP method are in accordance with the experimental data. ► The absorption maxima at 370–380 nm is attributed to ligand-to-metal Mo(dπ) ← O(π) charge transfer transition.
