Analysis of the Molecular Structure of N'-((2-hydroxynaphthalen-1-yl)methylene)isobutyrohydrazide

Öz

Bu çalışmada kapalı formülü C15H16N2O2 olan N'-((2-hidroksinaftalin-1-yl)metilen)izobütirohidrazid bileşiğinin moleküler yapısı Yoğunluk Fonksiyonel Teorisi (YFT) hibrid baz fonksiyonlarından B3LYP ve 6-311+G(d, p) baz seti kullanılarak araştırılmıştır. C15H16N2O2 bileşiğinin moleküler yapısı, ilk olarak gaz, kloroform, etanol ve su ortamlarında optimize edilmiştir. Daha sonra optimize edilen moleküler yapılar kullanılarak moleküler elektrostatik potansiyel (MEP) haritası elde edilmiş, farklı çözücü ortamlarında moleküler orbital enerji seviyeleri ve enerji değerleri araştırılmıştır. Farklı ortamlar için elde edilen moleküler orbital enerji değerlerinden kimyasal reaktivite parametreleri türetilmiştir. Zamana Bağlı Yoğunluk Fonksiyonel Teorisi (ZB-YFT) kullanılarak farklı ortamlar için bileşiğin uyarılmış durumda UV spektraları hesaplatılmış ve moleküler orbitallere atomik orbitallerden yüzde katkılar hesaplatılmıştır. Son olarak, moleküler yapının (ΔN) yük transfer ve (ΔE) enerji düşürme değerleri kullanılarak Sn, Hg, Cd ve Zn gibi bazı ağır metaller ile C15H16N2O2 bileşiği arasındaki etkileşim araştırılmıştır.

Anahtar Kelimeler

• density functional theory
• chemical reactivity
• ligand-metal interaction

Kaynakça

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