Synthesis of 2-(Azepan-1-yl(naphthalen-1-yl)methyl)phenol Compound and Quantum Chemical Calculations

Abstract

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.

Keywords

• Alkylaminophenol
• HOMO-LUMO
• DFT

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

Öz

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.

Anahtar Kelimeler

• Alkilaminofenol
• HOMO-LUMO
• DFT

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