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A QUANTUM CHEMICAL STUDY ON 2-HYDROXY-6-[(4-HYDROXYPHENYLAMINO)METHYLENE]CYCLOHEXA-2,4-DIENONE

2-HİDROKSİ-6-[(4-HİDROKSİFENİLAMİNO)METİLEN]SİKLOHEKZA-2,4-DİYENON’UN KUANTUM KİMYASAL HESAPLAMALARI ÜZERİNE BİR ÇALIŞMA

Özkan Kalfa
Fatih Tekin
Başak Koşar
Cem Cüneyt Ersanlı
Pages
127–138
Publication Date
2016-01-15
DOI
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AI Summary & Key Takeaways

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

B3LYP hybrid functional and the 6-31G(d,p) basis set were used in all the quantum chemical calculations in this work.

📌 3 Key Takeaways

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Objective & Hypothesis:This work presents a quantum chemical computational study on the tautomeric forms of 2-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone, (I), an o-hydroxy Schiff base compound.
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Key Findings & Data:The thermodynamic properties were examined at different temperature values in the range of 100-1000 K.
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Conclusion & Impact:B3LYP hybrid functional and the 6-31G(d,p) basis set were used in all the quantum chemical calculations in this work.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Schiff bazı · keto-enol tautomerizmi · YFT

Abstract

This work presents a quantum chemical computational study on the tautomeric forms of 2-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone, (I), an o-hydroxy Schiff base compound. The calculated bond lengths, bond angles and the torsion angles of the keto-amine tautomeric form of the title compuond were compared with the experimental counterparts. The second order non-linear optical properties were calculated for both keto-amine and enol-imine tautomeric forms of the molecule. The thermodynamic properties were examined at different temperature values in the range of 100-1000 K. The natural bond orbital (NBO) analysis and optimization in different solvents were processed to understand the electronic structure. B3LYP hybrid functional and the 6-31G(d,p) basis set were used in all the quantum chemical calculations in this work.

Özet

Bu çalışmada, bir Schiff bazı bileşiği olan 2-Hidroksi-6-[(4-hidroksifenilamino)metilen]siklohekza-2,4-diyenon (I)’ un kuantum kimyasal hesaplamalar ile karakterizasyonu sunulmaktadır. (I)  molekülünün keto tautomerik formunun  deneysel (X-ışınları) geometrik parametreleri [1] yani bağ uzunlukları, bağ açıları ve torsiyon açıları teorik geometrik parametre değerleri ile kıyaslanmıştır. Molekülün hem enol hem de keto tautomerik formdaki yapıları için çizgisel olmayan optik özellikleri (dipol moment, polarizasyon, ikinci dereceden polarizasyon)  ve elektronik özellikleri hesaplanmış, 100 K ile 1000 K sıcaklık aralığında termodinamik özellikleri incelenmiş ve doğal bağ orbitali (NBO) analizleri yapılmıştır. Enol ve keto formların elektronik yapıları hesaplanırken farklı çözücü ortamlarının özelliklere etkisinin anlaşılması için hesaplamalar gaz fazında ve kloroform çözücü fazında yürütülmüştür. Bütün kuantum kimyasal hesaplamalar B3LYP hibrit fonksiyoneli ve 6-31G(d,p) baz seti kullanılarak yoğunluk fonksiyoneli teorisi (YFT) ile hesaplanmış ve yorumlanmıştır.

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Cite This Article

Kalfa, Ö., Tekin, F., Koşar, B., Ersanlı, C. C. (2016). A QUANTUM CHEMICAL STUDY ON 2-HYDROXY-6-[(4-HYDROXYPHENYLAMINO)METHYLENE]CYCLOHEXA-2,4-DIENONE. Journal of Scientific Reports-A, Issue: 2015 Özel Sayısı Special Issue, 127–138. https://ajindex.com/articles/1512134

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