4-İzopropil-N, N-Bis (4-Azidofenil) Anilin molekülünün (IPAPA) Spektroskopik Karşılaştırması: DFT ve MEP Analizi

Year 2020, Volume: 10 Issue: 3, 1799 - 1810, 01.09.2020

Ertuğrul Çiftci Ahmet Çağrı Ata Ümit Yıldıko İsmail Çakmak

https://doi.org/10.21597/jist.687723

Abstract

4-izopropil-N,N-Bis (4-Azidofenil) Anilin (IPAPA) için nükleer manyetik rezonans, titreşimsel, yapısal ve elektronik özellikler DFT yönteminin kuantum kimyasal hesaplamaları ile belirlenmiştir. Sonuçlar deneysel 1H-NMR spektral verileri ile karşılaştırıldı. Teorik kimyasal hesaplamalar ve deneysel değerler uyum içindeydi. HOMO ve LUMO'nun bant boşluğu, IPAPA molekülünün kimyasal olarak aktif olduğunu ve monomerde yük transferine sahip olduğunu gösterir. Ek olarak, moleküler elektrostatik potansiyel (MEPS) haritaları IPAPA molekülünün reaktif bölgelerini tanımlamak için çizildi. Yoğunluk fonksiyonel teorisinin (DFT), CAM-B3LYP metotları olarak adlandırılan hibrid fonksiyonel B3LYP ve hibrid değişim-korelasyon fonksiyonu çalışma yöntemi olarak seçilmiştir. Her iki yöntemde de, moleküler optimizasyon ve elektronik özellikler 6-311 ++ G (d, p) baz seti kullanılarak elde edildi. Ek olarak, HOMO ve LUMO enerjileri küresel reaktiviteyi tanımlamak ve kimyasal kararlılığı belirlemek için kullanılmıştır.

Keywords

Trifenil Amin, DFT, HOMO-LUMO, MEPS

Spectroscopic Comparison of 4-Isopropyl-N, N-Bis (4-Azidophenyl) Aniline molecule (IPAPA): DFT and MEP Analysis

Abstract

Nuclear magnetic resonance, vibrational, structural and electronic properties for 4-isopropyl-N, N-Bis (4-azidophenyl) aniline (IPAPA) were determined by quantum chemical calculations of the DFT method. The results were compared with experimental 1H-NMR spectral data. Theoretical chemical calculations and experimental values were in harmony. The band gap of HOMO - LUMO indicates that the IPAPA molecule is chemically active and has charge transfer in the monomer. In addition, molecular electrostatic potential (MEPS) maps were drawn to identify the reactive regions of the IPAPA molecule. Hybrid functional B3LYP and hybrid exchange–correlation functional named CAM-B3LYP methods of density functional theory (DFT) were selected as the study method. In both methods, molecular optimization and electronic properties were obtained by using 6-311 ++ G (d, p) base set. In addition, HOMO and LUMO energies have been used to identify spherical reactivity and to determine chemical stability.

Keywords

Triphenyl Amine, DFT, HOMO-LUMO, MEPS

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