Year 2017, Volume 18, Issue 5, Pages 939 - 950 2017-12-31

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

Mahmut GÜR [1] , Nesrin ŞENER [2]

256 343

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
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Subjects Engineering
Journal Section Articles
Authors

Author: Mahmut GÜR
Country: Turkey


Author: Nesrin ŞENER
Country: Turkey


Dates

Publication Date: December 31, 2017

Bibtex @research article { aubtda310899, journal = {ANADOLU UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering}, issn = {1302-3160}, eissn = {2146-0205}, address = {Eskişehir Teknik Üniversitesi}, year = {2017}, volume = {18}, 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 <http://dergipark.org.tr/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 - Mahmut GÜR , Nesrin ŞENER 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 UNIVERSITY JOURNAL OF SCIENCE AND TECHNOLOGY A - Applied Sciences and Engineering 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 (December 2018): 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. AUJST-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): 950-939.