Murat GENÇ

N-(4-metilfenil)-N-(5-(3-hidroksinaftil-2-il)-1,3,4-oksadiazol-2-il) amin’in Sentezi Karakterizasyonu ve Gaussian Hesaplamaları

Bu çalışmada ilk olarak 3-hidroksi-2-naftoikhidrazit bileşiği kullanılarak 3-hidroksinaftil-2-il-N- (4-Metilfenil) hidrazinkarbotiyoamid bileşiği sentezlendi. Elde edilen bileşiğin civa(II)asetat bileşiği ile reaksiyonundan N-(4-metilfenil)-N-(5-(3-hidroksinaftil-2-il)-1,3,4-oksadiazol-2-il) amin sentezlendi. Bileşiklerin yapıları NMR, FT-IR, elementel analiz ile karakterize edildi. Çalışmanın ikinci etabında ise; Gaussian 09 hesaplamaları kullanılarak HOMO ve LUMO orbital enerjileri, atomların mulliken yükleri, molekülün aktivitesini belirlemek için HOMO-1 ve LUMO+1 orbital enerjileri araştırıldı. Teorik NMR ve FT-IR hesaplamalarının deneysel değerlerle uyumu araştırıldı.

Anahtar Kelimeler:

1, 3, 4-oksadiazol, DFT

The Synthesis, Characterization and Gaussian Calculations of N-(4-methylphenyl)-N-(5-(3-hydroxynahptyl-2-yl)-1,3,4-oxadiazol2-yl)amine

In this study; firstly, 3-hydroxynahptyl-2-yl-N-(4-Methylphenyl) hydrazincarbotihioamide compound was synthesized by using 3-hydroxy-2-nahptonoic hydrazide compound. N-(4-methylphenyl)-N-(5-(3- hydroxynahptyl-2-yl)-1,3,4-oxadiazol-2-yl)amine compound was synthesized by the reaction mercury(II)acetate with the obtained compound. The structures of the compounds were characterized by using NMR, FT-IR, elemental analysis. In the second part of the study; HOMO- LUMO orbital energies, atoms’ mulliken charges and HOMO-1 and LUMO+1 orbital energies for molecular activity were investigated by using Gaussian 09. The compatibility of the theoretical NMR and FT-IR with experimental values were investigated.

Keywords:

1, 3, 4-oxadiazole, DFT,

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