Theoretical Calculations in Gas and Solid Phase on The Tautomeric Structure of 3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)hydrazin-1-ylidene]-indolin-2-one

Yıl 2020, Cilt: 20 Sayı: 1, 96 - 102, 17.03.2020

Tuncay Karakurt

https://doi.org/10.35414/akufemubid.534697

Cited By: 1

Öz

In this study, theoretical calculations were made on two tautomer forms of the thiazole containing compound 3-[(E)-2-(4-phenyl-1,3-thiazol-2-yl)hydrazin-1-ylidene]-indolin-2-one in gas and solid phase under the periodic boundary conditions. For the two tautomer forms, some geometric parameters of the molecule and the molecular orbital energies of the frontier (FMO) have been investigated using Gaussian 09 program with the DFT/B3LYP/6-31G(d) method in the gas phase and with Quantum-Espresso package program using periodic boundary conditions (PBC) in the solid. In addition, the tautomer structures were compared by IRC (Intrinsic Reaction Coordinate) analysis method. All theoretical studies were performed for two tautomeric structures. As a consequence, all calculations show that stable structure of the title compound is compatible with the structure obtained by X-rays in both gas and solid phase.

Anahtar Kelimeler

Gaussian 09, PBC, DFT, Quantum-Espresso

3-[(E)-2-(4-fenil-1,3-tiyazol-2-yl)hidrazin-1-yiliden]-indolin-2-on Bileşiğinin Tautomer Yapısı Üzerinde Gaz ve Katı Fazında Teorik Hesaplamalar

Öz

Tiyazol halkası içeren 3-[(E)-2-(4-fenil-1,3-tiyazol-2-yl)hidrazin-1-yiliden]-indolin-2-on bileşiğinin iki tautomer formu üzerinde gaz ve katı fazında hesaplamalar yapılmıştır. İki tautomer yapı için gaz fazında Gaussian 09 programı ile DFT/B3LYP/6-31G(d) metodu, katı fazında ise Quantum-Espresso paket programı ile periyodik sınır şartları (PBC) kullanılarak molekülün geometriksel parametreleri ve frontier moleküler orbital enerjileri (FMO) incelenmiştir. Ayrıca tautomer yapılar, IRC (Intrinsic Reaction Coordinate) analiz yöntemi ile de karşılaştırılmıştır. Teorik tüm çalışmalar iki tautomer yapı üzerinde yapılmış olup bileşiğin hem gaz hem de katı fazında hesaplanan kararlı yapılarının x-ışınları yöntemiyle elde edilen yapıyla uyumlu olduğu görülmüştür.

Anahtar Kelimeler

Gaussian 09, PBC;, DFT, Quantum-Espresso

Kaynakça

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