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.
2- (azepan-1-il (naftalen-1-il) methyl) phenol compound is an alkilaminophenol compound and is experimentally synthesized with a petasis reaction. In this study, structural analyses were performed with FT-IR, NMR, UV-Vis spectroscopy. Many physical and chemical parameters of the compound to support experimental data with theoretical data have been studied using the 6-311G ++ (d,p) set and the DFT (B3LYP) method. Electronic and structural characteristics of the compound (link lengths, connective angles and dihedral angles), HOMO (highest filled molecular orbital) and LUMO (lowest empty molecular orbital) energies, electrostatic potential (MEP), vibration frequencies, Mulliken atomic loads, stimulus energies and osilator forces are calculated. Theoretical values and experimental values were found to be compatible, information on the source and causes of existing deviations was provided.
The 2-(Azepan-1-yl(naphthalen-1-yl)methyl)phenol compound is an alkylaminophenol compound and has been experimentally synthesized by the petasis reaction. In this study, structural analysis was done by FT-IR, NMR, UV-Vis spectroscopy. In order to support experimental data with theoretical data, many physicochemical parameters of the compound were investigated with 6-311G ++ (d, p) set and DFT (B3LYP) method. Electronic and structural properties of the compound (bond lengths, bond angles and dihedral angles), HOMO (highest occupied molecular orbital) and LUMO (lowest empty molecular orbital) energies, electrostatic potential (MEP), vibration frequencies, Mulliken atomic charges, excitation energies and oscillator strengths were calculated. Theoretical values and experimental values were found to be compatible, and information was given about the source and causes of existing deviations.
Alan : Fen Bilimleri ve Matematik; Mühendislik
Dergi Türü : Uluslararası
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