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

作　　者：SIYAMAK Shahab MASOOME Sheikhi LIUDMILA Filippovich ZANNA Ignatovich KONSTANTIN Laznev ALEXANDER Muravsky RADWAN Alnajjar SADEGH Kaviani 

机构地区：[1]Belarusian State University,I SEI BSU,Minsk,Republic of Belarus [2]Institute of Physical Organic Chemistry,National Academy of Sciences of Belarus,13 Surganov Str.,Minsk 220072 [3]Institute of Chemistry of New Materials,National Academy of Sciences of Belarus,36 Skarina Str.,Minsk 220141 [4]Young Researchers and Elite Club,Gorgan Branch,Islamic Azad University,Gorgan,Iran [5]Department of Chemistry,Faculty of Science,University of Benghazi,Benghazi,Libya [6]Department of Chemistry,University of Cape Town,Rondebosch 7701,South Africa [7]Department of Chemistry,Ferdowsi University of Mashhad,Mashhad,Iran

出　　处：《Chinese Journal of Structural Chemistry》2019年第10期1615-1639,1609,共26页结构化学（英文）

基　　金：supported by the National Academy of Sciences of Belarus

摘　　要：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 time.The electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory(TD-DFT)method.The computed absorption spectral data of the title compounds are in good agreement with the experimental data,thus allowing an assignment of the UV/Vis spectra.The 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 presented.FT-IR spectra of the title molecules are recorded and discussed.The electron location function(ELF),localized orbital locator(LOL)and quantum theory of atoms in molecules(QTAIM)analyses were also carried out.On the basis of polyvinyl alcohol(PVA)and synthesized molecules,polarizer for UV/Vis region of the spectrum has been developed.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/B3 LYP/MidiX) in dimethylformamide(DMF) for the first time. The electronic spectra of the new compounds in a DMF solvent were carried out by temporally dependent density functional theory(TD-DFT) method. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. The 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 presented. FT-IR spectra of the title molecules are recorded and discussed. The electron location function(ELF), localized orbital locator(LOL) and quantum theory of atoms in molecules(QTAIM) analyses were also carried out. On 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 

分 类 号：O62[理学—有机化学]