N<strong>’</strong>-(2,5 Dihidroksibenziliden)-2-Hidroksi-3-Metilbenzohidrazid Bileşiğinin Tautomer Yapısının Teorik Olarak İncelenmesi

Year 2018, Volume: 22 Issue: Special, 257 - 262, 05.10.2018

Tuncay Karakurt

Abstract

Bu çalışmada, bir Schiff bazı olan N’-(2,5 dihidroksibenziliden)-2-hidroksi-3-metilbenzohidrazid molekülünün fenol-imin ve keto–amin gibi iki tautomer formu üzerinde gaz ve periyodik sınır şartlarında katı fazında teorik hesaplamalar yapılmıştır. Bu iki toutomer yapı için teorik olarak 6-31G(d) temel setli Becke-3- Lee-Yang-Parr (B3LYP) metodu kullanarak gaz fazında molekülün bazı geometriksel parametreleri ve frontier moleküler orbital değerleri (FMO), gaussian 09 programı ile incelenmiştir. Katı fazında ise her iki formun birim hücre örgü enerjileri, periyodik sınır şartları (PBC) altında Quantum-Espresso paket programı ile hesaplanmıştır. Teorik tüm çalışmalar, iki tautomer yapı üzerinde yapılmıştır. Yapılan tüm hesaplamalarda bileşiğin, hem gaz hem de katı fazında fenol-imin formunun daha kararlı olduğu görülmüştür.

Keywords

Gaussian 09W, Fenol–imin; Keto–amin; Quantum-Espresso

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