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Dergiler / Journal of New Results in Science / 2020 / Cilt: 9 - Sayı: 2

Experimental and Theoretical Approaches for the Characterization of the Novel ((Ethane-1,2-diylbis(azanediyl))bis(carbonyl))bis(4,1-phenylene) Diacrylate Molecule

Uğur SOYKAN
Sedat ÇETİN
Gurcan YİLDİRİM
Sayfa
17–31
Yayın Tarihi
2020-09-15
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Furthermore, the negative ESP spread over mostly on the oxygen atom whereas the positive ESP was located on the rest of the molecule.

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Amaç & Hipotez:This multidisciplinary study deals with not only the synthesis of the novel ((ethane-1,2-diylbis(azanediyl))bis(carbonyl))bis(4,1-phenylene) diacrylate (ABCEDA) molecule but also the experimental and theoretical (with DFT and HF methods) characterization of the title compound for the first time.
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Temel Bulgular & Veri:The experimental results obtained from FT-IR and 1H-NMR verified that the title novel molecule was synthesized without any impurities and the reaction yield was about 68 wt%.
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Sonuç & Katkı:Furthermore, the negative ESP spread over mostly on the oxygen atom whereas the positive ESP was located on the rest of the molecule.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:ethane-1-2-diylbis(azanediyl))bis(carbonyl))bis(4-1-phenylene) diacrylate · DFT and HF methods · HOMO-LUMO

Abstract

This multidisciplinary study deals with not only the synthesis of the novel ((ethane-1,2-diylbis(azanediyl))bis(carbonyl))bis(4,1-phenylene) diacrylate (ABCEDA) molecule but also the experimental and theoretical (with DFT and HF methods) characterization of the title compound for the first time. The experimental results obtained from FT-IR and 1H-NMR verified that the title novel molecule was synthesized without any impurities and the reaction yield was about 68 wt%. DSC melting temperature and crystallization temperature belonging to the studied molecule were found to be 335 °C and 226 °C, respectively. As for molecular geometric properties, there was little deviation on the calculated bond angles and bond lengths of the compound. Both bond angles and bond lengths computed from DFT method were slightly greater than the results obtained from the HF method due to the fact that the electron correlation coefficients were taken into account in DFT method. The optical band gap energy of the compound was computed to be about 0.3904 a.u. (10.6233 eV), conforming that the molecule had low electronic donor ability. Moreover, MEP analysis showed that the molecule possessed the possible sites for the electrophilic and nucleophilic attacks. Furthermore, the negative ESP spread over mostly on the oxygen atom whereas the positive ESP was located on the rest of the molecule.

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Bu Makaleye Atıf Yap

SOYKAN, U., ÇETİN, S., YİLDİRİM, G. (2020). Experimental and Theoretical Approaches for the Characterization of the Novel ((Ethane-1,2-diylbis(azanediyl))bis(carbonyl))bis(4,1-phenylene) Diacrylate Molecule. Journal of New Results in Science, Cilt: 9 - Sayı: 2, 17–31. https://ajindex.com/articles/777819

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