List of Articles UV-Vis Spectrum

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  1 - Investigation the conformational stability2-methyl-pyrimidin-4-ol using Quantum chemical
  Kheyrollah Mehrani Hajar Sahebalzamani
  The conformational structure of compound 2-methyl-pyrimidine-4-L was investigated after structure optimization using quantum calculations based on HF and DFT density functional theory at B3LYP level with basic function 6-311++G(d, p). And the most stable conformation st More

  The conformational structure of compound 2-methyl-pyrimidine-4-L was investigated after structure optimization using quantum calculations based on HF and DFT density functional theory at B3LYP level with basic function 6-311++G(d, p). And the most stable conformation structure was determined using energy calculations for the desired compound. Electron transfer in visible-ultraviolet spectroscopy using PCM, energy gap using the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals (FMOs) at gas phase and solvent phase (ethanol and chloroform) have been studied. Also, the natural bonded orbitals have been calculated by DFT/B3LYP/6-311 ++G(d, p) method to investigate the molecular chemical reactivity. Manuscript profile
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  2 - Energetic and electronic properties of bilirubin photoisomerization products using density functional theory
  Maryam Taheri احسان زاهدی Mohammad Taghi Baei
  The thermodynamic stability and the electronic structures of bilirubin isomers along the photoisomerization process have been studied using the density functional theory and time-dependent density functional theory in aqueous solvent medium. The stability of 4Z,15Z isom More

  The thermodynamic stability and the electronic structures of bilirubin isomers along the photoisomerization process have been studied using the density functional theory and time-dependent density functional theory in aqueous solvent medium. The stability of 4Z,15Z isomer in comparison with other isomers is due to the presence of six intramolecular hydrogen bonds. The most stable bilirubin isomer has the lowest and the most unstable isomer has the highest electron–hole pair binding energy in the S1 excited state. The maximum absorption band for all studied isomers are related to the HOMO→LUMO and HOMO→LUMO+1 electron transfers due to the π→π* charge transfer while the weak peak of UV-Vis spectrum is related to the n→π* charge transfer. The main absorption wavelength in the bilirubin isomers around 400 nm for blue-purple light and its complementary color is yellow-orange. Manuscript profile