Some novel 1,3,4-thiadiazole compounds derived from α-methyl cinnamic acid was synthesized, in this study. The structures of these compounds were elucidated by using FT-IR, 1H-NMR and 13C-NMR spectroscopic methods. Then, the absorption characteristics of the compounds were also examined by using the UV-Vis spectrophotometer. In addition, the geometrical and electronic properties as well as UV-Vis analyzes of the compounds were theoretically done by using the density functional theory (DFT). The electronic configurations of the compounds substituted F, Cl and methoxy have been investigated and how to effect chemical reactivity parameters to this configuration have been analyzed by using frontier molecular orbital (FMO) energies. Theoretical calculations were compared and interpreted with experimental results.
α-methyl cinnamic acid, computational chemistry, 1,3,4-thiadiazoles, DFT
Birincil Dil | İngilizce |
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Konular | Mühendislik |
Bölüm | Araştırma Makalesi |
Yazarlar |
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Yayımlanma Tarihi | 31 Aralık 2017 |
Yayınlandığı Sayı | Yıl 2017, Cilt 18, Sayı 5 |
Bibtex | @araştırma makalesi { aubtda310899, journal = {Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering}, issn = {1302-3160}, eissn = {2146-0205}, address = {}, publisher = {Eskişehir Teknik Üniversitesi}, year = {2017}, volume = {18}, number = {5}, pages = {939 - 950}, doi = {10.18038/aubtda.310899}, title = {SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS}, key = {cite}, author = {Gür, Mahmut and Şener, Nesrin} } |
APA | Gür, M. & Şener, N. (2017). SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS . Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering , 18 (5) , 939-950 . DOI: 10.18038/aubtda.310899 |
MLA | Gür, M. , Şener, N. "SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS" . Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 18 (2017 ): 939-950 <https://dergipark.org.tr/tr/pub/aubtda/issue/31308/310899> |
Chicago | Gür, M. , Şener, N. "SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS". Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 18 (2017 ): 939-950 |
RIS | TY - JOUR T1 - SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS AU - MahmutGür, NesrinŞener Y1 - 2017 PY - 2017 N1 - doi: 10.18038/aubtda.310899 DO - 10.18038/aubtda.310899 T2 - Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering JF - Journal JO - JOR SP - 939 EP - 950 VL - 18 IS - 5 SN - 1302-3160-2146-0205 M3 - doi: 10.18038/aubtda.310899 UR - https://doi.org/10.18038/aubtda.310899 Y2 - 2017 ER - |
EndNote | %0 Anadolu Üniversitesi Bilim Ve Teknoloji Dergisi A - Uygulamalı Bilimler ve Mühendislik SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS %A Mahmut Gür , Nesrin Şener %T SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS %D 2017 %J Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering %P 1302-3160-2146-0205 %V 18 %N 5 %R doi: 10.18038/aubtda.310899 %U 10.18038/aubtda.310899 |
ISNAD | Gür, Mahmut , Şener, Nesrin . "SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS". Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering 18 / 5 (Aralık 2017): 939-950 . https://doi.org/10.18038/aubtda.310899 |
AMA | Gür M. , Şener N. SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS. AUBTD-A. 2017; 18(5): 939-950. |
Vancouver | Gür M. , Şener N. SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS. Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering. 2017; 18(5): 939-950. |
IEEE | M. Gür ve N. Şener , "SYNTHESIS AND CHARACTERIZATION OF SOME NEW 1,3,4-THIADIAZOLE COMPOUNDS DERIVED FROM α-METHYL CINNAMIC ACID AND THEIR ENERGETICS AND SPECTRAL ANALYSES BASED ON DENSITY FUNCTIONAL THEORY CALCULATIONS", Anadolu University Journal of Science and Technology A - Applied Sciences and Engineering, c. 18, sayı. 5, ss. 939-950, Ara. 2017, doi:10.18038/aubtda.310899 |