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

SAYIN K., KARAKAŞ D.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.144, pp.176-182, 2015 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 144
  • Publication Date: 2015
  • Doi Number: 10.1016/j.saa.2015.02.086
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.176-182
  • Keywords: Heterobimetallic complexes, DFT studies, NLO properties, MEP map, Spectral studies, EFFECTIVE CORE POTENTIALS, VITRO DNA-BINDING, MOLECULAR CALCULATIONS, CRYSTAL-STRUCTURE, COMPLEXES, THERMODYNAMICS, TEMPERATURE, MOLYBDENUM, VANILLIN, CLEAVAGE
  • Sivas Cumhuriyet University Affiliated: Yes

Abstract

Quantum chemical calculations are performed on [MgO2Ti2(OPri)(6)] and [MgO2Ti2(OPri)(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 CUFF) and DFT/B3LYP method are used to obtain optimized structures. Theoretical spectral analysis (IR, H-1 and C-13 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. (C) 2015 Elsevier B.V. All rights reserved.