Floroanilin ve Floroanizol İzomerlerin Moleküler Özelliklerinin Teorik İncelenmesi

Abstract

Bu çalışmada, floranilin ve fluoroanisol izomerlerinin moleküler özelliklerini çeşitli teorik yöntemlerle analiz edilmesi amaçlamaktadır. Bu yöntemler arasında moleküler yapıların optimizasyonu, konformasyon analizi ve doğrusal olmayan optik (NLO) özelliklerin, sınır moleküler orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) enerjilerinin, kimyasal reaktivite tanımlayıcılarının (iyonlaşma potansiyelleri - dikey ve adyabatik, elektron afinitesi, kimyasal sertlik, yumuşaklık ve elektronegatiflik), moleküler elektrostatik potansiyel (MEP), doğal bağ orbital (NBO) ve UV-Vis spektrumlarının hesaplanması bulunmaktadır. Bu hesaplamaları gerçekleştirmek için, yoğunluk fonksiyonel teorisi (YFT) yöntemi B3LYP fonksiyonu ve 6-311++G (d, p) baz seti kullanılmıştır. Ayrıca, araştırmada, moleküllerin dikey ve adyabatik iyonizasyon enerji parametrelerini tek yüklü katyon radikalleri oluşturarak incelemektedir. Bu çalışmanın sonuçları, floroanilin ve floroanizol izomerlerinin moleküler özelliklerine dair değerli bilgiler sağlamaktadır ve bu bilgiler, ilaç ve tarım kimyasalları üretiminde faydalı olabilir.

Keywords

• İzomerler
• FMOs
• NLO
• MEP
• TD-DFT
• İyonlaşma Enerjisi

Theoretical Investigation of the Molecular Properties of the Fluoroaniline and Fluoroanisole Isomers

Abstract

This research paper aims to analyse the molecular properties of fluoroaniline and fluoroanisole isomers through a range of theoretical methods. These methods include optimization of molecular structures, conformational analysis, and calculation of nonlinear optics (NLO) properties, frontier molecular orbital (HOMO-1, HOMO/SOMO, LUMO, LUMO+1) energies, chemical reactivity descriptors (ionization potentials - vertical and adiabatic, electron affinity, chemical hardness, softness, and electronegativity), molecular electrostatic potential (MEP), natural bonding orbital (NBO), and UV-Vis spectra. To achieve this, the density functional theory method with B3LYP functional and 6-311++G (d, p) basis set were used for the calculations. Additionally, the research examines the vertical and adiabatic ionization energy parameters of the molecules by constructing singly charged cation radicals. The outcome of this study provides valuable insights into the molecular properties of fluoroaniline and fluoroanisole isomers, which can be useful in the production of pharmaceuticals and agrochemicals.

Keywords

• Isomers
• FMOs
• NLO
• MEP
• TD-DFT
• Ionization energy

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