(E)-4-bromo-5-floro-2-(((4-(fenilamino)fenil)imino)metil)fenol Bileşiğinin Kimyasal Aktivite ve Spektroskopik Çalışmaları

Year 2022, , 821 - 840, 15.12.2022

Sedanur Kalecik , Enis Güzel , Onur Erman Doğan , Erbil Ağar , Metin Yavuz

https://doi.org/10.31466/kfbd.1167776

Cited By: 1

Abstract

Başlıkta verilen ve daha önce tek kristal X-ışını kırınım çalışması yapılan bileşiğin FT-IR, UV-Vis, 13C NMR ve 1H NMR yöntemleri ile spektroskopik çalışmaları gerçekleştirilmiştir. Spektroskopik sonuçlar kuramsal olarak elde edilen verilerle karşılaştırılmıştır. Molekülün yüzey hatlarını elde etmek için Hirshfeld yüzey analizi kullanılmıştır. Ek olarak, bileşikte yer alan atomların etkileşimlerini tespit etmek için 2-D (2 boyutlu) parmak izi grafikleri hesaplanmıştır. Teorik hesaplamalar için baz seti olarak 6-31G (d,p) seçildi ve hesaplamalarda yoğunluk fonksiyonel kuramı (YFK) olan B3LYP yönteminden yararlanılmıştır. 1H NMR ve 13C NMR kimyasal kaymaları GIAO yaklaşımıyla hesaplanmıştır. Ayrıca, çalışılan bileşiğin optik özellikleri araştırılmıştır. Molekülün kimyasal aktivite parametreleri olan sertlik ve yumuşaklık analizleri, moleküler elektrostatik potansiyeli (MEP), HOMO-LUMO, MPA, NPA fonksiyon analizleri gerçekleştirilmiştir.

Keywords

C19H14BrFN2O, YFK, NMR, MEP, Hirshfeld Yüzey Analizi

Supporting Institution

Ondokuz Mayıs Üniversitesi Proje Ofisi

Project Number

PYO.FEN.1904.17.006[D16]

Chemical Activity and Spectroscopic Studies of (E)-4-bromo-5-fluoro-2-(((4-(phenylamino) phenyl)imino)methyl)phenol Compound

Abstract

Spectroscopic studies of the compound given in the title and for which single-crystal X-ray diffraction studies were performed before, were carried out by FT-IR, UV-Vis, 13C NMR and 1H NMR methods. The results were compared with the theoretically obtained data. Hirshfeld surface analysis was used to obtain the surface contours of the molecule. In addition, 2-D (2-dimensional) fingerprint graphs were calculated to detect the interactions of atoms in the compound. For the theoretical calculations, 6-31G(d,p) was chosen as the basis set and the density functional theory (DFT) B3LYP method was used in the calculations. Chemical shifts of 1H NMR and 13C NMR were calculated by the GIAO approach. In addition, the optical properties of the studied compound were investigated. Hardness and softness analyzes, which are the chemical activity parameters of the molecule, molecular electrostatic potential (MEP), HOMO-LUMO, MPA, NPA function analyzes were performed.

Keywords

C19H14BrFN2O, NMR, MEP, Hirshfeld Surface Analysis, DFT

Project Number

PYO.FEN.1904.17.006[D16]

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