Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory

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Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Volume:22 Issue:6
Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory

Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory

Authors : Emine BABUR ŞAŞ, Mustafa KURT

Pages : 1886-1892

Doi:10.16984/saufenbilder.423358

View : 40 | Download : 8

Publication Date : 2018-12-01

Article Type : Research Paper

Abstract :The geometric structure of 3-fluoro-4-fomylphenylboronic acid insert ignore into journalissuearticles values(3-4FPBA); molecule were investigated with DFT/B3LYP/6-311++Ginsert ignore into journalissuearticles values(d,p); basis set. Specra of the title molecule were observed by FT-IR and FT-Raman spectra. Theoretical wavenumber were calculated also the same metot and compared experimental wavenumber insert ignore into journalissuearticles values(FT-IR and FT-Raman); which were in a good agreement with observed ones. Furthermore, electronic structure properties of in the title molecule such as HOMO-LUMO, Molecular Electrostatic Potantial insert ignore into journalissuearticles values(MEP); and Mulliken charges were investigated by TD-DFT method.
Keywords : 3 fluoro 4 fomylphenylboronic acid, DFT, homo lumo

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