Nano-Ölçekli Olarak 4,5-Diklorftalik Asit Metal Komplekslerinin Hazırlanması ve Elektronik Özellikler

Abstract

Burada asit fonksiyonlu ftalik asit metal kompleksleri sentezlendi. Yapı analizi için Fourie dönüşümü kızılötesi spektroskopisi (FT-IR), X-ışını kırınım analizi (XRD), Taramalı elektron mikroskopisi-Enerji Dağıtıcı Spektrometresi (SEM + EDS) cihazları kullanılmıştır. 4,5-diklorftalik asidin bakır ve çinko komplekslerinin yapısal parametreleri, B3LYP yönteminin LanL2DZ baz seti ile belirlenmiştir. HOMO (en yüksek işgal edilen moleküler orbital) ve LUMO (en düşük işgal edilmeyen moleküler orbital) enerjileri ve elektron yoğunluk dağılım potansiyeli (MEP) gibi elektronik özellikler elde edildi. Hiperkonjugatif etkileşimlerden kaynaklanan moleküllerin stabilitesi, yük delokalizasyonu, doğal bağ orbital (NBO) analizi kullanılarak analiz edildi. Zn ve Cu-4,5-diklorftalik asidin (DCPA) teorik ve deneysel FT-IR spektrumlarının karşılaştırılması yapıldı ve Cu için R = 0.97204 ve Zn kompleksi için R = 0.97929 doğrusal çalışmalar formunda bulundu. İki karakterizasyon sonucunun tutarlı olduğu bulunmuştur.

Keywords

• Ftalik asit türevi
• sentez
• metal
• elektronik özellikler

Preparation of Metal Complexes of 4,5-Dichlorphthalic Acid as Nanoscale and Electronic Properties

Abstract

Here phthalic acid metal complexes with acid function were synthesized. Fourie transform infrared spectroscopy (FT- IR), X-ray diffraction analysis (XRD), Scanning electron microscopy-Energy Dispersive Spectrometry (SEM+EDS) devices were used for structure analysis. The structural parameters of the copper and zinc complexes of 4,5-dichlorphthalic acid were determined by the LanL2DZ basis base set of B3LYP method. Electronic properties such as HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energies and molecular electrostatic potential (MEP) were obtained. Stability, charge delocalization of molecules resulting from hyperconjugative interactions were analyzed using natural bond orbital (NBO) analysis. The comparison of the theoretical and experimental FT-IR spectra of Zn and Cu-4,5-dichlorphthalic acid (DCPA) were made and R = 0.97204 for Cu and R = 0.97929 for Zn complex were found in linear fit studies. Two characterization results were found to be consistent.

Keywords

• Phthalic acid derivative
• synthesis
• metal
• electronic properties

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