Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 423-39-2, Name is Perfluorobutyliodide, molecular formula is C4F9I. In an article, author is Zeyrek, C. T.,once mentioned of 423-39-2, Quality Control of Perfluorobutyliodide.
Spectroscopic Properties and Theoretical Studies of 5-Ethylsulphonyl-2-Phenyl-Benzoxazol: Relation Between the Frontier Molecular Orbitals and Optical Properties
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