Characterization of 3 fluoro-4-formylphenylboronic acid molecule with Density Functional Teory
Yazarlar (2)
Prof. Dr. Emine BABUR ŞAŞ Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa KURT Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayınlanan tam makale)
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| Dergi Adı | Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi | ||
| Dergi ISSN | 1301-4048 Scopus Dergi | ||
| Dergi Tarandığı Indeksler | TR DİZİN | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2018 |
| Cilt / Sayı / Sayfa | 22 / 6 / 1886–1892 | DOI | 10.16984/saufenbilder.423358 |
| Makale Linki | http://dergipark.gov.tr/doi/10.16984/saufenbilder.423358 | ||
| Özet |
| The geometric structure of 3-fluoro-4-fomylphenylboronic acid (3-4FPBA) molecule were investigated withDFT/B3LYP/6-311++G(d,p) level. The FT-IR and FT-Raman spectra were recorded for the title molecule.Theoretical wavenumber and Mulliken charges were also calculated by using the same method and comparedtheoretical wavenumber with experimental wavenumbers (FT-IR and FT-Raman) which have a good agreement.Furthermore, electronic structure properties of in the title molecule such as HOMO-LUMO and MolecularElectrostatic Potential (MEP) were investigated by TD-DFT method. |
| Anahtar Kelimeler |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |