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Journals / Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi / 2020 / Cilt: 20 - Sayı: 1

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

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

Tuncay KARAKURT
Pages
96–102
Publication Date
2022-10-12
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

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Objective & Hypothesis: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.
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Key Findings & Data: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.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Domain Parameters

Abstract

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.

Özet

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

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Cite This Article

KARAKURT, T. (2022). 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. Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi, Cilt: 20 - Sayı: 1, 96–102. https://ajindex.com/articles/430116

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