Computational Studies on the Ground State Tautomer, Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents: 3-Deazauracil and 6-Azauracil
Çağrı Çırak1*, Nurettin Körözlü2, Yusuf Sert3, Fatih Ucun4
1. Department of Physics, Faculty of Arts and Sciences, Erzincan University, Erzincan, Turkey
2. Department of Nanoscience and Nanotechnology, Faculty of Arts and Sciences, Mehmet Akif Ersoy University, Burdur, Turkey
3. Department of Physics, Faculty of Arts and Sciences, Bozok University, Yozgat, Turkey
4. Department of Physics, Faculty of Arts and Sciences, Süleyman Demirel University, Isparta, Turkey
Computational Studies on the Ground State Tautomer, Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents: 3-Deazauracil and 6-Azauracil
Çağrı Çırak1*, Nurettin Körözlü2, Yusuf Sert3, Fatih Ucun4
1. Department of Physics, Faculty of Arts and Sciences, Erzincan University, Erzincan, Turkey
2. Department of Nanoscience and Nanotechnology, Faculty of Arts and Sciences, Mehmet Akif Ersoy University, Burdur, Turkey
3. Department of Physics, Faculty of Arts and Sciences, Bozok University, Yozgat, Turkey
4. Department of Physics, Faculty of Arts and Sciences, Süleyman Demirel University, Isparta, Turkey
摘要： 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 level. The 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 data. The 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 given. Furthermore, 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.
Abstract：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 level. The 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 data. The 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 given. Furthermore, 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.
基金资助: supported by Research Fund of the Erzincan University (Project no: FEN-A-150615-0149)
通讯作者:
Çağrı Çırak
E-mail: ccirak@erzincan.edu.tr
作者简介: (1981—), PhD, Associate Professor at Erzincan University/TURKEY
引用本文:
Çağrı Çırak, Nurettin Körözlü, Yusuf Sert, Fatih Ucun. Computational Studies on the Ground State Tautomer, Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents: 3-Deazauracil and 6-Azauracil[J]. 光谱学与光谱分析, 2018, 38(04): 1276-1282.
Çağrı Çırak, Nurettin Körözlü, Yusuf Sert, Fatih Ucun. Computational Studies on the Ground State Tautomer, Hydrogen Conformations and Vibrational Spectroscopic Analysis of Antitumor Agents: 3-Deazauracil and 6-Azauracil. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(04): 1276-1282.
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