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Optimization, Spectroscopic(FT-IR, Excited States, UV/Vis) Studies, FMO, ELF, LOL, QTAIM and NBO Analyses and Electronic Properties of Two New Pyrimidine Derivatives

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Chinese Journal of Structural Chemistry 2019年第10期38卷 1615-1639,1609页

作者： SIYAMAK Shahab MASOOME Sheikhi LIUDMILA Filippovich ZANNA Ignatovich konstantin laznev ALEXANDER Muravsky RADWAN Alnajjar SADEGH Kaviani Belarusian State University I SEI BSUMinskRepublic of Belarus Institute of Physical Organic Chemistry National Academy of Sciences of Belarus13 Surganov Str.Minsk 220072 Institute of Chemistry of New Materials National Academy of Sciences of Belarus36 Skarina Str.Minsk 220141 Young Researchers and Elite Club Gorgan BranchIslamic Azad UniversityGorganIran Department of Chemistry Faculty of ScienceUniversity of BenghaziBenghaziLibya Department of Chemistry University of Cape TownRondebosch 7701South Africa Department of Chemistry Ferdowsi University of MashhadMashhadIran

In the given research,the molecular structures of two new compounds,4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-amine(PM-1)and N-(4-((E)-3-(dimethylamino)styryl)-6-((E)-4-(dimethylamino)styryl)pyrimidine-2-yl)-4,6-dichloro 1,3,5-1,3,5-triazin-2-amine(PM-2),have been studied with the use of density functional theory(DFT/B3LYP/MidiX)in dimethylformamide(DMF)for the first *** electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory(TD-DFT)*** computed absorption spectral data of the title compounds are in good agreement with the experimental data,thus allowing an assignment of the UV/Vis *** equilibrium geometry,the HOMO and LUMO molecular orbitals,excitation energies,oscillator strengths and Natural Bond Orbital(NBO)analysis for the molecules have also been calculated and ***-IR spectra of the title molecules are recorded and *** electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analyses were also carried *** the basis of polyvinyl alcohol(PVA)and synthesized molecules,polarizer for UV/Vis region of the spectrum has been developed.

关键词： pyrimidine DFT UV/Vis spectrum TD-DFT polarization QTAIM analysis

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