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Computational Studies on the Ground State Tautomer,Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents:3-Deazauracil and 6-azauracil

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光谱学与光谱分析 2018年第4期38卷 1276-1282页

作者： Cagri Cirak Nurettin Korozlu Yusuf Sert Fatih Ucun Department of Physics Faculty of Arts and SciencesErzincan UniversityErzincanTurkey Department of Nanoscience and Nanotechnology Faculty of Arts and SciencesMehmet Akif Ersoy UniversityBurdurTurkey Department of Physics Faculty of Arts and SciencesBozok UniversityYozgatTurkey Department of Physics Faculty of Arts and SciencesSüleyman DemirelUniversityIspartaTurkey

The ground state hydrogen conformations and vibrational analysis of 3-deazauracil(3DAU)and 6-azauracil(6AU)tautomers(4-enol and 2,4-diol forms)have been calculated using ab initio Hartree-Fock(HF)and density functional theory(B3LYP)methods with 6-311++G(d,p)basis set *** calculations have shown that the most probably preferential tautomer of 3DAU and 6AU are the 4-enol form,which gives best fit to the corresponding experimental *** ground state conformer of the 2,4-diol form has two O—H bonds which are oriented externally and internally(to the N—H bond).The vibrational analyses of the ground state conformer of each tautomeric form of 3DAU and 6AU were done and their optimized geometry parameters(bond lengths and bond angles)were ***,from the correlations values it was concluded that the B3LYP method is superior to the HF method for both the vibrational frequencies and the geometric parameters.

关键词： 3-Deazauracil 6-azauracil Tautomerism Conformation Vibrational spectra

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Synthesis, Characterization, and Antioxidation Evaluation of Novel Spiro-5-(fluoren-9’-yl)-6-azauracil and Their <i>N</i>,<i>N</i>-Dialkyl Derivatives

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International Journal of Organic Chemistry 2020年第4期10卷 144-158页

作者： Hafsa Sayed Dina A. Bakhotmah Department of Chemistry Faculty of Science King Abdulaziz University Jeddah KSA

In search for new antioxidant agents derived from 6-azauracil, the spiro-5-(flurin-9’-yl)-6-azauracil 3 and their N,N-disubstituted-6-azauracils 4 - 17 have been synthesized using various methods and reaction conditions. Structure of the new synthesized compounds was deduced from elemental analysis and spectral measurements, for example IR, 1H/13C NMR and mass spectroscopy. The antioxidant evaluation of the new targets showed that the activity increases in the order of 8 > 10 > 6 > 7 > 9 in comparison with 2,2-Diphenyl-1-picrylhydrazyl (DPPH) and ascorbic acid as standards.

关键词： N N-Disubstituted 6-azauracil Fluoren-9-One 1 2 4-Triazine Antioxidant

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Theoretical Studies on the Mechanism of Photocycloaddition Reaction Between 6 azauracil and Acetone

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Chemical Research in Chinese Universities 1990年第1期6卷 41-46页

作者： Fang Decai and Fu Xiaoyuan (Department of Chemistry, Beijing Normal University, Beijing)

The mechanism of photocycloaddition reaction between 6-azauracll and acetone was studied by using semiemptrical SCFMO AMI method. It was found that this reaction is not a concerted one. The calculated results are as follows:(1) A T1 state exciplex is on the T1 state energy surface; (2) T exciplex as a reactant will proceed along the energy surface of T1 state to form a diradical intermediate. The energy barrier of this reaction step is 63. 6 kJ/mol; (3) The T1 state diradical intermediate happens to be close in energy to the ground state intermediate with a similar geometry. Such a situation turns out to be very favorable for an intersystem crossing (jump from the T, state to the ground state) ; (4) The final product will be formed from the ground S0 state intermediate via an energy barrier 88. 2 kJ/mol.

关键词： 6-azauracil Acetone Diradical intermediate the T1 state The mechanism of photocycloadditlon reaction Intersystem crossing.

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