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

作     者：Cagri Cirak Nurettin Korozlu Yusuf Sert Fatih Ucun Cagri Cirak;Nurettin Korozlu;Yusuf Sert;Fatih Ucun

作者机构：Department of PhysicsFaculty of Arts and SciencesErzincan UniversityErzincanTurkey Department of Nanoscience and NanotechnologyFaculty of Arts and SciencesMehmet Akif Ersoy UniversityBurdurTurkey Department of PhysicsFaculty of Arts and SciencesBozok UniversityYozgatTurkey Department of PhysicsFaculty of Arts and SciencesSüleyman DemirelUniversityIspartaTurkey 

出 版 物：《光谱学与光谱分析》 (Spectroscopy and Spectral Analysis)

年 卷 期：2018年第38卷第4期

页      面：1276-1282页

核心收录：

学科分类：1007[医学-药学(可授医学、理学学位)] 10[医学] 

基　　金：supported by Research Fund of the Erzincan University(Project no:FEN-A-150615-0149) 

主　　题：3-Deazauracil 6-Azauracil Tautomerism Conformation Vibrational spectra 

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 *** 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.