N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu
Yıl: 2020 Cilt: 32 Sayı: 3 Sayfa Aralığı: 270 - 278 Metin Dili: Türkçe DOI: 10.7240/jeps.640071 İndeks Tarihi: 04-11-2020
N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu
Öz: Bu multidisipliner çalışmada sentezlenen yeni N1,N4-bis(alilkarbamoil) terefitalamid molekülü (C16H18N4O4) hem deneyselyöntemlerle hem de teorik hesaplamalarla karakterize edilmiştir. Molekül dialilik yapıda olduğundan çapraz bağlayıcıözelliğe ve mezojenik gruplar içerdiği için sıvı kristal özellik gösterme potansiyeline sahiptir. FTIR ve 1H-NMR'dan eldeedilen deneysel sonuçlar bileşiğin saf şekilde sentezlendiğini doğrulamıştır ve reaksiyon verimi %95 olarak belirlenmiştir.DSC sonuçları, molekülün erime sıcaklığının 216°C olduğunu göstermiştir. Ayrıca, molekülün enerji düzeyindeki optimizeuzaysal moleküler yapısı belirlenerek, bağ uzunlukları ve bağ açıları temel seviyede DFT/B3LYP/6–31G(d,p) ve HF/6–31G(d,p) yöntemleri kullanılarak hesaplandı ve ayrıca metotların uyumlulukları belirlendi. Bunlara ilaven, molekülünHOMO, LUMO, elektronegatiflik, kimyasal sertlik, yumuşaklık, elektrofilik indeks, moleküler elektrostatik potansiyel(EMP) ve elektrostatik potansiyel (ESP) özellikleri ayrıntılı bir şekilde incelenmiştir.
Anahtar Kelime: The Experimental and Theoretical Characterization of N1, N4-bis(alilcarbamoil) Terefitalamide Molecule
Öz: In this multidisciplinary study, synthesized novel N1,N4-bis (alylcarbamoyl) terephthalamide molecule (C16H18N4O4) was characterized by both experimental methods and theoretical calculations for the first time. The molecule had crosslinking agent property due to its diallylic structure and had potential to show liquid crystal property due to having mesogenic groups. Experimental results obtained from FTIR and 1H-NMR confirmed that the compound was synthesized without any purification and the reaction yield was found to be 95%. DSC results showed that the melting temperature of the molecule was 216 ° C. Moreover, the bond lengths and bond angles were calculated by using the basic level DFT/B3LYP/6-31G(d,p) and HF/6-31G(d,p) methods by determining the optimized spatial molecular structure of the molecule at molecular energy level and the compatibility of these methods was also determined. In addition, HOMO, LUMO, electronegativity, chemical hardness, softness, electrophilic index, molecular electrostatic potential (EMP) and electrostatic potential (ESP) properties of the molecule were investigated in depth.
Anahtar Kelime: Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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| APA | SOYKAN U, ÇETİN S, Yildirim G (2020). N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. , 270 - 278. 10.7240/jeps.640071 |
| Chicago | SOYKAN UGUR,ÇETİN SEDAT,Yildirim Gurcan N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. (2020): 270 - 278. 10.7240/jeps.640071 |
| MLA | SOYKAN UGUR,ÇETİN SEDAT,Yildirim Gurcan N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. , 2020, ss.270 - 278. 10.7240/jeps.640071 |
| AMA | SOYKAN U,ÇETİN S,Yildirim G N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. . 2020; 270 - 278. 10.7240/jeps.640071 |
| Vancouver | SOYKAN U,ÇETİN S,Yildirim G N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. . 2020; 270 - 278. 10.7240/jeps.640071 |
| IEEE | SOYKAN U,ÇETİN S,Yildirim G "N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu." , ss.270 - 278, 2020. 10.7240/jeps.640071 |
| ISNAD | SOYKAN, UGUR vd. "N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu". (2020), 270-278. https://doi.org/10.7240/jeps.640071 |
| APA | SOYKAN U, ÇETİN S, Yildirim G (2020). N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. International journal of advances in engineering and pure sciences (Online), 32(3), 270 - 278. 10.7240/jeps.640071 |
| Chicago | SOYKAN UGUR,ÇETİN SEDAT,Yildirim Gurcan N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. International journal of advances in engineering and pure sciences (Online) 32, no.3 (2020): 270 - 278. 10.7240/jeps.640071 |
| MLA | SOYKAN UGUR,ÇETİN SEDAT,Yildirim Gurcan N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. International journal of advances in engineering and pure sciences (Online), vol.32, no.3, 2020, ss.270 - 278. 10.7240/jeps.640071 |
| AMA | SOYKAN U,ÇETİN S,Yildirim G N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. International journal of advances in engineering and pure sciences (Online). 2020; 32(3): 270 - 278. 10.7240/jeps.640071 |
| Vancouver | SOYKAN U,ÇETİN S,Yildirim G N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu. International journal of advances in engineering and pure sciences (Online). 2020; 32(3): 270 - 278. 10.7240/jeps.640071 |
| IEEE | SOYKAN U,ÇETİN S,Yildirim G "N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu." International journal of advances in engineering and pure sciences (Online), 32, ss.270 - 278, 2020. 10.7240/jeps.640071 |
| ISNAD | SOYKAN, UGUR vd. "N1,N4-Bis(Alilkarbamoil) Terefitalamid Molekülünün Deneysel ve Teorik Karakterizasyonu". International journal of advances in engineering and pure sciences (Online) 32/3 (2020), 270-278. https://doi.org/10.7240/jeps.640071 |
