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

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.

Theoretical Investigation of The Tautomer Structure of N’-(2,5 Dihydroxybenzylidene)- 2-Hydroxy-3-Methylbenzohydrazide Compound

In this study, theoretical calculations were made on two tautomeric forms, phenol-imine and keto-amine of the Schiff base containing N'-(2,5 dihydroxybenzylidene) -2-hydroxy-3-methylbenzohydrazide molecule in gas and solid phase under the periodic boundary conditions. For these two tautomeric structures, some geometrical molecular parameters and frontier molecular orbital values (FMO) with the 6-31G(d) base set using Becke-3-Lee-Yang-Parr (B3LYP) method were investigated with the gaussian 09 program in the gas phase. In the solid phase, the unit cell lattice energies of both forms were calculated by the Quantum-Espresso package program under the periodic boundary conditions (PBC). All theoretical work was done on two tautomeric structures. In all calculations, it has been found that the phenol-imine form of the title compound is more stable in both gas and solid phase.

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