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第26届中国控制与决策会议

作者： Tianrong Rao Qiang Ling Binfeng Yu Haibo Ji Department of Automation University of Science and Technology of China

ISBN: (纸本)9781479937097

uv/vis spectrometric quantification is widely applied in water quality monitoring systems. The uv/vis spectrum contains a huge amount of information about the water composition so that it can be used to measure the density of substances. However, the traditional methods to estimate densities using spectrum based on Lambert-Beer’s law become invalid in uv/vis spectrum because of the strong correlation among the absorption ratio of different wavelengths in the uv/vis spectrum. So we need to find a new estimating algorithm for water quality monitoring systems based on the uv/vis spectrum. In this paper, we analyze the traditional estimating algorithms. After that, we design an efficient estimating algorithms for water quality monitoring systems and evaluate it through orthogonal experiments.

关键词： uv/vis spectrum water quality monitoring system PLS MLR SVM orthogonal experiment

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DFT Investigations(Geometry Optimization, uv/vis, FT-IR, NMR, HOMO-LUMO, FMO, MEP, NBO, Excited States) and the Syntheses of New Pyrimidine Dyes

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Chinese Journal of Structural Chemistry 2018年第8期37卷 1201-1222页

作者： MASOOME Sheikhi SIYAMAK Shahab LIUDMILA Filippovich EVGENIJ Dikusar MEHRNOOSH Khaleghian Young Researchers and Elite Club Gorgan BranchIslamic Azad University Institute of Physical Organic Chemistry National Academy of Sciences of Belarus Institute of Chemistry of New Materials National Academy of Sciences of Belarus Belarussian State University ISEI BSU Minsk Department of Chemistry Islamshahr BranchIslamic Azad University

In the present work, the molecular structures of two new synthesized dyes：（4,6-dimethylpyrimidin-2-ylamino）（5-p-tolylisoxazol-3-yl）methanol（PS-1） and N-（4,6-dimethylpyrimidin-2-yl）-5-phenylisoxazole-3-carboxamide（PS-2）, have been investigated using density functional theory（DFT） in dimethylformamide（DMF） for the first time. The electronic spectra of new dyes in a DMF solvent were carried out by time dependent density functional theory（TD-DFT） method. After quantum-chemical calculations two new dyes for the optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. NucleusIndependent Chemical Shifts（NICS） calculations have also been carried out for the title compounds. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the uv spectra. The HOMO and LUMO molecular orbitals, excitation energies and oscillator strengths for the dyes have also been calculated and presented.

关键词： pyrimidinedye NICS DFT calculation uv/vis spectrum

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