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

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• 作者：Vahid Saheb^a ; ^{vahidsaheb@mail.uk.ac.ir} ; Iran Sheikhshoaie^a ; Helen Stoeckli-Evans^b
• 关键词：Dioxo-molybdenum(VI) complex ; DFT calculations ; UV&ndash ; visible ; FTIR ; NMR
• 刊名：Spectrochimica Acta Part A ; Molecular and Biomolecular Spectroscopy
• 出版年：2012
• 期刊代码：99_13861425
• 类别：ch
• 出版时间：September, 2012
• 卷：95
• 期：Complete
• 页码：29-36
• 文件大小：840 K

摘要

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 鈭?#xA0;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.