Synthesis for novel VO(II)- triazole complexes; spectral, analytical characterization and catalytic usage for biodiesel synthesis from waste oil

• Published in: Journal of molecular structure 2019-08, Vol.1190, p.86-101
• Main Authors: El-Metwaly, Nashwa, Farghaly, Thoraya A., Althagafi, Ismail, Elghalban, Marwa G.
• Format: Article
• Language: English
• Subjects: Biodiesel synthesis; DFT/B3LYP; Molecular docking; VO(II)-Traizole complexes
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2019.04.018

Novel mono-nuclear VO(II)-traizoles complexes have been synthesized and fully characterized by all possible tools(analytical, spectral and conformational). The neutral tri-dentate mode, was the suggested bonding feature based on comparative IR spectra. The octahedral geometry, was suggested for all complexes except for [VO(CATP)(H2O)] (SO4)(H2O)2 complex. ESR spectral data clarify, the ionic feature of in plane σ-bonding as well as in plane π - bonding. XRD patterns display the amorphous feature, as the main characteristic for most tested compounds. Two crystalline complexes, showed crystallite-sizes located excellently in nanometer range. SEM images displayed rocky-shape surfaces for all tested compounds, except for the two crystallite complexes. TGA curves displayed discriminated thermal stability, among investigated complexes, which most of them appeared with high thermal stability. Conformational indexes calculated predict the superiority features of [VOSO4(CATB)]H2O complex. This study was strengthen by docking process, which orients to the negligible inhibition role of most VO(II)-complexes against DNA (2hio). Another application pathway was interested to synthesize biodiesel from waste oils. A chosen complex (VO(II)-CATB) was utilized in heterogeneous-catalytic process. Moreover, its V2O5 oxide has been prepared from deliberate calcinations process. The complex and its oxide have been used separately to prepare economic compound (biodiesel) from waste oil. The two catalysts succeeded in isolating biodiesel, in particular the complex which produced a perfect product in record time. Some physical characteristics were estimated for synthesized biodiesel, which highly compatible with that reported in literature for other undesirable biodiesel-synthesis processes. [Display omitted] •Synthesis for new VO(II) complexes from five thaizole derivatives.•Characterization for all synthesis by all possible tools, among them was mass spectra for two selected complexes.•Theoretical conformational tools were implemented in this study to strengthen the discussion part.•Docking displayed lower biological activity for investigated complexes.•The catalytic activity was implemented to synthesize biodiesel from waste olis.