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Document Type |
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Thesis |
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Document Title |
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Spectral Analysis and Density Functional Theory (DFT) Computational Studies of Hydrogen Bonded and/or Charge Transfer Complexes of some Pyrazole Derivatives in Different Solvents تحاليل طيفية ودراسات نظرية باستخدام نظرية دالة الكثافة الالكترونية لمتراكبات الارتباط الهيدروجيني و/أو انتقال الشحنة لبعض مشتقات البيرازول في مذيبات مختلفة |
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Subject |
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Faculty of Science |
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Document Language |
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Arabic |
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Abstract |
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New charge transfer hydrogen bond complexes between the pyrazole donors 3-amino-1,5-dimethypyrazole (3-ADMP) and 5-amino-1,3-dimethypyrazole (5-ADMP) with the p-electron acceptor chloranilic acid (CLA). Both complexes were synthesized and characterized. The complexes were characterized by spectrophotometric methods in different solvents such as chloroform (CHL), ethanol (EtOH), methanol (MeOH) and acetonitrile (AN) and in solid state. In solutions, the formation constant revealed high stability of the complexes, and 1:1 molar ratio stoichiometry (donor: acceptor). Thermodynamic and spectroscopic physical parameters were determined and interpreted confirmed the presence of charge transfer beside hydrogen bonding in the formed complex. In addition, the limits of quantification (LOQ) and limit of detection (LOD) were determined. In solid state, the HBCT-complexes were synthesized and characterized by elemental analysis, FTIR and 1H, and 13C NMR spectroscopy to be 1:1 in accord with the molecular stoichiometry in solution. The density functional theory (DFT) using 31–6G(d,p) basis set was performed to compare the measured results. The optimization energy, complexation energy, geometrical parameters, molecular electrostatic potential maps (MEP) were calculated and interpreted as well as many reactivity descriptors were studied. The results revealed that the amines (3-ADMP, 5-ADMP) are e-donor and CLA is the e-acceptor. The electronic spectra were computed using TD-DFT at same level of the theory to compare with the experimental results where the measured and computed λmax are coming close to each other. |
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Supervisor |
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Prof. Dr. Moustafa Habeeb |
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Thesis Type |
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Master Thesis |
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Publishing Year |
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1440 AH
2019 AD |
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Co-Supervisor |
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Prof. Dr. Khairia Al-Ahmary |
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Added Date |
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Wednesday, July 31, 2019 |
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Researchers
| صفاء حمود الجحدلي | Al-Jahdali, Safaa Hamoud | Researcher | Master | |
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