- Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
- Vol: 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 : 16 | Download : 8
Publication Date : 2018-12-01
Article Type : Other
Abstract :The geometric structure of 3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated with DFT/B3LYP/6-311++G(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 (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 (MEP) and Mulliken charges were investigated by TD-DFT method.Keywords : 3-fluoro-4-fomylphenylboronic acid, DFT, homo-lumo