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 polarizability (α), hyperpolarizability (β), dipole moment along with molecular electrostatic potential surface have been calculated. The molecular electrostatic potential (MEP) map was calculated to assign reactive site on the surface of the molecule. The calculated electronic, structural (bond lengths and bond angles) and several thermodynamic parameters, molecular electrostatic potential (MEP) map of the compound were performed using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d,p) basis set.
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