Yıl 2018, Cilt 22, Sayı 6, Sayfalar 1886 - 1892 2018-12-01

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

EMİNE BABUR ŞAŞ [1] , Mustafa Kurt [2]

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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.

3-fluoro-4-fomylphenylboronic acid, DFT, homo-lumo
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Birincil Dil en
Konular Mühendislik, Kimya, Fizik, Uygulamalı
Yayımlanma Tarihi December 2018
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: EMİNE BABUR ŞAŞ (Sorumlu Yazar)
Kurum: AHİ EVRAN ÜNİVERSİTESİ
Ülke: Turkey


Yazar: Mustafa Kurt
Kurum: AHİ EVRAN ÜNİVERSİTESİ
Ülke: Turkey


Bibtex @araştırma makalesi { saufenbilder423358, journal = {Sakarya University Journal of Science}, issn = {1301-4048}, eissn = {2147-835X}, address = {Sakarya Üniversitesi}, year = {2018}, volume = {22}, pages = {1886 - 1892}, doi = {10.16984/saufenbilder.423358}, title = {Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory}, key = {cite}, author = {Kurt, Mustafa and BABUR ŞAŞ, EMİNE} }
APA BABUR ŞAŞ, E , Kurt, M . (2018). Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory. Sakarya University Journal of Science, 22 (6), 1886-1892. DOI: 10.16984/saufenbilder.423358
MLA BABUR ŞAŞ, E , Kurt, M . "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory". Sakarya University Journal of Science 22 (2018): 1886-1892 <http://www.saujs.sakarya.edu.tr/issue/31266/423358>
Chicago BABUR ŞAŞ, E , Kurt, M . "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory". Sakarya University Journal of Science 22 (2018): 1886-1892
RIS TY - JOUR T1 - Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory AU - EMİNE BABUR ŞAŞ , Mustafa Kurt Y1 - 2018 PY - 2018 N1 - doi: 10.16984/saufenbilder.423358 DO - 10.16984/saufenbilder.423358 T2 - Sakarya University Journal of Science JF - Journal JO - JOR SP - 1886 EP - 1892 VL - 22 IS - 6 SN - 1301-4048-2147-835X M3 - doi: 10.16984/saufenbilder.423358 UR - http://dx.doi.org/10.16984/saufenbilder.423358 Y2 - 2018 ER -
EndNote %0 Sakarya University Journal of Science Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory %A EMİNE BABUR ŞAŞ , Mustafa Kurt %T Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory %D 2018 %J Sakarya University Journal of Science %P 1301-4048-2147-835X %V 22 %N 6 %R doi: 10.16984/saufenbilder.423358 %U 10.16984/saufenbilder.423358
ISNAD BABUR ŞAŞ, EMİNE , Kurt, Mustafa . "Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory". Sakarya University Journal of Science 22 / 6 (Aralık 2018): 1886-1892. http://dx.doi.org/10.16984/saufenbilder.423358