Floroanilin ve Floroanizol İzomerlerin Moleküler Özelliklerinin Teorik İncelenmesi

Yıl 2025, Cilt: 13 Sayı: 1, 64 - 94, 30.01.2025

Abdullah Kepceoğlu , Yavuz Ekincioğlu

https://doi.org/10.29130/dubited.1396459

Öz

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.

Anahtar Kelimeler

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

Proje Numarası

118C476 and 122F301

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

Öz

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.

Anahtar Kelimeler

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

Etik Beyan

During the writing process of our study, the information of which is given above, international scientific, ethical and citation rules have been followed, no falsification has been made on the data collected, and Sakarya University Journal of Science and its editorial board have no responsibility for any ethical violations that may be encountered. I undertake that I have full responsibility and that this study has not been evaluated in any academic environment other than Sakarya University Journal of Science.

Destekleyen Kurum

TÜBİTAK

Proje Numarası

118C476 and 122F301

Teşekkür

This work was supported by the Scientific and Technical Research Council of Turkey (TUBITAK) under Grant No. 118C476 and Grant No. 122F301. However, the entire responsibility of the publication belongs to the authors of the publication. The financial support received from TÜBİTAK does not mean that the content of the publication is approved in a scientific sense by TÜBİTAK.

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