saujs Sakarya University Journal of Science 2147-835X Sakarya University 10.16984/saufenbilder.423358 Metrology, Applied and Industrial Physics Chemical Engineering Metroloji,Uygulamalı ve Endüstriyel Fizik Kimya Mühendisliği Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory Babur Şaş Emine AHİ EVRAN ÜNİVERSİTESİ Kurt Mustafa AHİ EVRAN ÜNİVERSİTESİ 12 01 2018 22 6 1886 1892 05 14 2018 09 24 2018 Copyright © 1997, Sakarya University Journal of Science 1997 Sakarya University Journal of Science

The geometric structure of3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated withDFT/B3LYP/6-311++G(d,p) basis set. Specra of the title molecule were observedby FT-IR and FT-Raman spectra. Theoretical wavenumber were calculated also thesame metot and compared experimental wavenumber (FT-IR and FT-Raman) which werein a good agreement with observed ones. Furthermore, electronic structureproperties of in the title molecule such as HOMO-LUMO, Molecular ElectrostaticPotantial (MEP) and Mulliken charges were investigated by TD-DFT method.

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