Serap Uzun scite author profile

Özet: Bis[2-(metilamino)troponato]bakır(II) molekülünün moleküler, elektronik ve kimyasal yapısı incelendi. Hesaplamalı kimya yöntemlerinden yoğunluk fonksiyonel kuramı kullanılarak molekülün deneysel olarak elde edilemeyen lokal ve global kimyasal aktivite parametreleri ve elektrofilik ve nükleofilik doğasının belirlenmesi amaçlandı. Bunun yanı sıra çalışılan molelükün optik bir materyal olma eğilimi incelenmiştir. Yapının kararlılık enerjisi, konjüge etkileşimler, yörünge orbitallerinin stabilizasyonu, hibritleşme yüzdeleri ve geçiş durumları incelendi.

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X–ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

Demi̇rci̇oğlu

Uzun

Macit

et al. 2020

Journal of Molecular Structure

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Serap Uzun

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

Quantum chemical and X-ray diffraction studies of (E)-3-(((3,4-dimethoxybenzyl)imino)methyl)benzene-1,2-diol

Synthesis, structural characterization, catalytic activity on aerobic oxidation of novel Co(II) and Fe(II) phthalocyanines and computational studies of 4-[2-(2,3-dichlorophenoxy)ethoxy]phthalonitrile

Bis[2-(metilamino)troponato]bakır(II) Molekülünün Yapısal ve Elektronik Özelliklerinin Deneysel ve Kuramsal Analizleri

X–ray diffraction, Hirshfeld surface, local and global chemical activity studies of a Bis{(E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenolato-N,O-}copper(II) complex

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