The Investigation of Spectral and Theoretical Properties of 2-(3-Cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-on-4-yl-iminomethyl) Benzoic Acid by Using B3LYP/HF 6-31g (d,p) Basis Set
作者: Medetalibeyoğlu HÖzdemir GYüksek H
作者单位: 1Department of Chemistry, Kafkas University, 36100 Kars , Turkey
刊名: Der Pharma Chemica, 2018, Vol.10 (8), pp.157-169
来源数据库: Scholars Research Library
关键词: 1H-124-triazol-5-oneGIAODFT/HF6-31G(dP) basis set
原始语种摘要: 1H-1,2,4-triazole has been theoretically studied. All theoretical calculations have been carried out by using Density Functional Theory (DFT) and Hartree-Fock (HF) methods. The vibrational frequencies were calculated by using HF/6-31G(d,p) and DFT(B3LYP)/6-31G(d,p) basis sets in ground state. The UV-vis (ethanol), Proton Nuclear Magnetic Resonance (1H-NMR) and Carbon-13 Nuclear Magnetic Resonance (13C-NMR) spectra of title molecule have been recorded. The 1H and 13C-NMR chemical shifts of the title molecule were calculated by the GIAO method and compared with experimental results. Using gauge independent atomic orbital method 1H and 13C-NMR chemical shifts have been calculated and correlated with the experimental chemical shifts. The...
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关键词翻译
关键词翻译
  • vibrational 振动的
  • polarizability 极化率
  • calculated 计算的
  • NMR N-Modular Redundancy
  • potential 
  • orbital 轨道函数
  • theoretical 理论的
  • thermodynamic 热力学的
  • DFT Diagnostic Function Test
  • electrostatic 静电的