Tek Kristal Bileşiğin Teorik ve Deneysel Yöntemlerle İncelenmesi

Yıl 2019, Cilt: 1 Sayı: 1, 59 - 76, 30.06.2019

Bedrettin Doracan Tuncay Karakurt

Öz

Bu
çalışmada, Schiff bazı içeren C₂₃H₂₅N₃OS
bileşiği deneysel ve teorik yöntemler ile incelenmiştir. Bileşiğin bazı
geometrik parametreleri katı fazında yoğunluk fonksiyonel teorisi (DFT) metodu
kullanılarak, peryodik sınır şartları (PBC) altında Quantum-Espresso paket
programı ile hesaplanmıştır. Moleküller arası etkileşimlerin daha iyi
anlaşılabilmesi amacıyla da bileşiklerin, moleküler elektrostatik
potansiyelleri (MEP) gaussian 09 programı ile DFT/B3LYP/6-31G(d) baz seti kullanılarak elde
edilmiştir. Son olarak da, Hirshfeld yüzey analizi ile katı fazında moleküller
arası etkileşimler incelenmiştir.

Anahtar Kelimeler

PBC, MEP, Hirshfeld

Kaynakça

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