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Journals / Karaelmas Fen ve Mühendislik Dergisi / 2018 / Cilt: 8 Sayı: 2

X-ray and DFT Investigation of E -4-bromo-5-methoxy-2- o-tolylimino methyl phenol Compound

E -4-brom-5-metoksi-2- o-tolilimino metil fenol Bileşiğinin X-ışını ve YFK ile İncelenmesi

Sabiha Nur Bektaş(Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey)
Zeynep Demircioğlu(Sinop University, Faculty of Arts and Science, Department of Physics, Sinop, Turkey)
Çiğdem Albayrak Kaştaş(Sinop University, Faculty of Arts and Science, Department of Chemistry, Sinop, Turkey)
Orhan Büyükgüngör(Ondokuz Mayıs University, Faculty of Arts and Sciences, Department of Physics, Samsun, Turkey)
Pages
454–461
Publication Date
2018-06-01
DOI
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AI Summary & Key Takeaways

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

Molecular electrostatic potential MEP and non linear optical NLO properties are also examined.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:E -4-bromo-5-methoxy-2- o-tolylimino methyl phenol was investigated by experimental and theoretical methodologies.
📊
Key Findings & Data:All theoretical calculations were performed by density functional theory DFT method by using B3LYP/6-31G d,p basis set.
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Conclusion & Impact:Molecular electrostatic potential MEP and non linear optical NLO properties are also examined.
🔬Design:Makale
📍Scope:Comprehensive Sample
⚙️Variables:Fukui fonksiyon analizi · Doğal bağ analizi NBO · Doğal populasyon analizi NPA

Abstract

E -4-bromo-5-methoxy-2- o-tolylimino methyl phenol was investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. All theoretical calculations were performed by density functional theory DFT method by using B3LYP/6-31G d,p basis set. The titled compound showed the preference of enol form, as supported by X-ray diffraction method. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms for title compound. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital NBO analysis. Mulliken population method and natural population analysis NPA have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods NPA . Molecular electrostatic potential MEP and non linear optical NLO properties are also examined.

Özet

E -4-bromo-5-methoxy-2- o-tolylimino methyl phenol bileşiği deneysel ve kuramsal yöntemlerle incelenmiştir. Bileşiğin moleküler yapısı X-ışını kırınım yöntemiyle aydınlatılmıştır. Tüm kuramsal hesaplamalarda Yoğunluk Fonksiyonel Kuramı YFK Becke tipi 3-parametreli B3LYP /6-31G d,p baz seti ile hesaplanmıştır. X-ışını kırınımı sonuçları yapının enol-imin formda olduğunu öngörmüştür. Moleküler ve geometrik özellikler ise hem enol-imin hem de keto-amin formunda incelenmiştir. Hiperkonjuge etkişimi, yük delokalizasyonu ve hidrojen bağından kaynaklı molekül kararlılığı doğal bağ analizi NBO ile incelenmiştir. Mulliken popülasyon analizi ve doğal popülasyon analizi hesaplanmıştır. Bunlara ilave olarak Fukui fonksiyon analizi ve yük yardımıyla nükleofilik indisler orbital yük hesaplama methodu NPA kullanılarak incelenmiştir. Ayrıca Moleküler Elektrostatik Potansiyel haritası MEP ve ikinci dereceden lineer olmayan optik özellikler NLO hesaplanarak tartışılmıştır

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Cite This Article

Bektaş, S. N., Demircioğlu, Z., Kaştaş, Ç. A., Büyükgüngör, O. (2018). X-ray and DFT Investigation of E -4-bromo-5-methoxy-2- o-tolylimino methyl phenol Compound. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 8 Sayı: 2, 454–461. https://ajindex.com/articles/1152521

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