New discoveries in chemical research and development in 2021. In classical electrochemical theory, both the electron transfer rate and the adsorption of reactants at the electrode control the electrochemical reaction. 423-39-2, Name is Perfluorobutyliodide, molecular formula is C4F9I. In an article, author is Zeyrek, C. T.,once mentioned of 423-39-2, Safety of Perfluorobutyliodide.
Spectroscopic properties and DFT studies (optimized geometry, vibrational band assignment, MEP analysis, frontier molecular orbitals, NLO effects, and thermodynamic functions) of 5-ethylsulphonyl-2-phenyl-benzoxazole are reported. The DFT calculations are performed by Hartree-Fock (HF) and B3LYP and BYLP functionals with the 6-311++G(d,p) basis set. The compared frequencies are compatible in both theoretical and experimental spectra. HOMO and LUMO levels have been defined. The first order hyperpolarizability of 5-ethylsulphonyl-2-phenyl-benzoxazole is calculated and the promising application in OLED devices is identified for the compound.
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Reference:
Benzoxazole – Wikipedia,
,Benzoxazole | C7H5NO – PubChem