title: 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.
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.
authors.affiliation: Department of Chemistry, Institute of Science, Cumhuriyet University, 58140 Sivas, Turkey. Electronic address: krysayin@gmail.com.
authors.forename: Koray
authors.initials: K
authors.lastname: Sayin
authors.affiliation: Department of Chemistry, Faculty of Science, Cumhuriyet University, 58140 Sivas, Turkey.
authors.forename: Duran
authors.initials: D
authors.lastname: Karakaş
mesh_terms: D066241:Carbon-13 Magnetic Resonance Spectroscopy; D006885:Hydroxybutyrates / Q000737:chemistry*; D008277:Magnesium Oxide / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D010422:Pentanones / Q000737:chemistry*; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D055672:Static Electricity; D014508:Urea / Q000737:chemistry; D014732:Vibration
chemical_list: D006885:Hydroxybutyrates; D010422:Pentanones; C049529:acetyl acetonate; D008277:Magnesium Oxide; D014508:Urea
keywords: DFT studies; Heterobimetallic complexes; MEP map; NLO properties; Spectral studies