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

Year 2017, Volume: 18 Issue: 5, 939 - 950, 31.12.2017

Mahmut Gür , Nesrin Şener

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

Cited By: 1

https://izlik.org/JA77YN89HL

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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