Year 2020, Volume , Issue 18, Pages 574 - 582 2020-04-15

2- (azepan-1-il (naftalen-1-il) metil)fenol Bileşiğinin Sentezi ve Kuantum Kimyasal Hesaplamaları

Yeliz ULAŞ [1]


2- (azepan-1-il (naftalen-1-il) metil) fenol bileşiği bir alkilaminofenol bileşiğidir ve petasis reaksiyonu ile deneysel olarak sentezlenmiştir. Bu çalışmada yapısal analizler FT-IR, NMR, UV-Vis spektroskopisi ile yapılmıştır. Deneysel verilerin, teorik veriler ile desteklenmesi için bileşiğe ait birçok fizikokimyasal parametre 6-311G ++ (d,p) seti ve DFT (B3LYP) yöntemi ile araştırılmıştır. Bileşiğin elektronik ve yapısal özellikleri (bağ uzunlukları, bağ açıları ve dihedral açılar), HOMO (en yüksek dolu moleküler orbital) ve LUMO (en düşük boş moleküler orbital) enerjileri, elektrostatik potansiyel (MEP), titreşim frekansları, Mulliken atom yükleri, uyarım enerjileri ve osilatör kuvvetleri gibi özellikleri hesaplanmıştır. Teorik değerler ve deneysel değerler uyumlu olduğu görülmüş, mevcut sapmaların kaynağı ve nedenleri hakkında bilgi verilmiştir.
Alkilaminofenol, HOMO-LUMO
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Primary Language tr
Subjects Engineering
Journal Section Articles
Authors

Orcid: 0000-0003-2038-1851
Author: Yeliz ULAŞ (Primary Author)
Institution: Bursa Uludag University
Country: Turkey


Supporting Institution Bursa Uludağ Üniversitesi Bilimsel Araştırma Projeleri Birimi
Project Number KUAP(F)-2016/5
Thanks Bursa Uludağ Üniversitesi Bilimsel Araştırma Projeleri Birimi
Dates

Publication Date : April 15, 2020

APA Ulaş, Y . (2020). 2- (azepan-1-il (naftalen-1-il) metil)fenol Bileşiğinin Sentezi ve Kuantum Kimyasal Hesaplamaları . Avrupa Bilim ve Teknoloji Dergisi , (18) , 574-582 . DOI: 10.31590/ejosat.682673