Structural, spectral, NLO and MEP analysis of the [MgO₂Ti₂(OPr(i)ⁱⁱ)₆], [MgO₂Ti₂(OPr(i)ⁱ)₂(acac)₄] and [MgO₂Ti₂(OPr(i)ⁱ)2(bzac)₄] by DFT method

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jun 5:144:176-82. doi: 10.1016/j.saa.2015.02.086. Epub 2015 Feb 26.

Abstract

Quantum chemical calculations are performed on [MgO2Ti2(OPr(i))6] and [MgO2Ti2(OPr(i))2(L)4] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not been obtained as experimentally but optimized structures of these complexes are obtained as theoretically in this study. Universal force field (UFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, (1)H and (13)C NMR) is compared with their experimental values. A good agreement is found between experimental and theoretical spectral analysis. These results mean that the optimized structures of mentioned complexes are appropriate. Additionally, the active sites of mentioned complexes are determined by molecular electrostatic potential (MEP) diagrams and non-linear optical (NLO) properties are investigated.

Keywords: DFT studies; Heterobimetallic complexes; MEP map; NLO properties; Spectral studies.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon-13 Magnetic Resonance Spectroscopy
  • Hydroxybutyrates / chemistry*
  • Magnesium Oxide / chemistry*
  • Models, Molecular*
  • Molecular Conformation
  • Nonlinear Dynamics*
  • Optical Phenomena*
  • Pentanones / chemistry*
  • Proton Magnetic Resonance Spectroscopy
  • Quantum Theory*
  • Spectrophotometry, Ultraviolet
  • Static Electricity*
  • Urea / chemistry
  • Vibration

Substances

  • Hydroxybutyrates
  • Pentanones
  • acetyl acetonate
  • Magnesium Oxide
  • Urea