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; Nesrin Şener

doi:10.18038/aubtda.310899

EN

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

Abstract

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.

Keywords

α-methyl cinnamic acid, computational chemistry, 1,3,4-thiadiazoles, DFT

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Details

Primary Language

English

Subjects

Engineering

Journal Section

Research Article

Authors

Mahmut Gür
Türkiye

Nesrin Şener
Türkiye

Publication Date

December 31, 2017

Submission Date

May 7, 2017

Acceptance Date

September 8, 2017

Published in Issue

Year 2017 Volume: 18 Number: 5

DOI

https://doi.org/10.18038/aubtda.310899

IZ

https://izlik.org/JA77YN89HL

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. https://doi.org/10.18038/aubtda.310899

AMA

1.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. doi:10.18038/aubtda.310899

Chicago

Gür, Mahmut, and Nesrin Şener. 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): 939-50. https://doi.org/10.18038/aubtda.310899.

EndNote

Gür M, Şener N (December 1, 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.

IEEE

[1]M. Gür and 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”, AUJST-A, vol. 18, no. 5, pp. 939–950, Dec. 2017, doi: 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 1, 2017): 939-950. https://doi.org/10.18038/aubtda.310899.

JAMA

1.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;18:939–950.

MLA

Gür, Mahmut, and Nesrin 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, vol. 18, no. 5, Dec. 2017, pp. 939-50, doi:10.18038/aubtda.310899.

Vancouver

1.Mahmut Gür, Nesrin 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. AUJST-A. 2017 Dec. 1;18(5):939-50. doi:10.18038/aubtda.310899

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Yeni 1,3,4-tiadiazol bileşikleri: sentez, spektroskopik karakterizasyon ve DFT hesaplamalarına dayanan teorik analizler

Balıkesir Üniversitesi Fen Bilimleri Enstitüsü Dergisi

https://doi.org/10.25092/baunfbed.411775