Theoretical Calculations Of 1,3-Bis- {(2-Aminobenzoyl) Amino} Propane Using DFT Method And Comparison Of These Values With Experimental Values İn Literatüre

Year 2019, Volume: 7 Issue: 3, 1319 - 1334, 31.07.2019

Hakan Kolancılar

https://doi.org/10.29130/dubited.463963

Cited By: 4

Abstract

DFT Yöntemi Kullanılarak 1,3-Bis- {(2-Aminobenzoil) Amino} Propanın Teorik Hesaplamaları Ve Bu Değerlerin Literatürdeki Deneysel Değerler İle Karşılaştırılması

Abstract

Bu çalışmada,
1,3-Bis-{(2-aminobenzoil)amino}propan (1)
molekülünün geometrik özellikleri (bağ uzunluğu, bağ açısı ve burulma açısı), elektronik
özellikleri (elektronegatiflik, kimyasal potansiyel), en yüksek dolu moleküler
orbital (HOMO) ve en düşük boş moleküler orbitallerin (LUMO) enerjileri ve
Mulliken atomik yükleri Gaussian 09 programı kullanılarak incelenmiştir.
Yoğunluk fonksiyonel metodu (DFT/B3LYP) ile 6-311++G(2d,p) baz seti
kullanılarak molekül (1)’in
yapısal ve spektroskopik değerleri hesaplanarak literatürdeki deneysel
verilerle karşılaştırılmıştır.

Keywords

İsatoik anhidrid, Gaussian 09, 6-311++G(2d.p), DFT/B3LYP

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