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Dergiler / Karaelmas Fen ve Mühendislik Dergisi / 2017 / Cilt: 7 - Sayı: 1

Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol

(E)-2-Bromo-4-Metoksi-6-[(P-Tolilimino)Metil]Fenol Üzerine X-Işını, Ir, Molekül İçi Proton Transferi ve Kuantum Kimyasal Hesaplamalar

SERAP UZUN
ÇİĞDEM ALBAYRAK KAŞTAŞ
ORHAN BÜYÜKGÜNGÖR
Ismet ŞENEL
Sayfa
92–101
DOI
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At the same time, in this study, nonlinear optical properties (NLO) of the molecule were investigated.

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Amaç & Hipotez:In this work, molecular structure of (E)-2-Bromo-4-methoxy-6-[(p-tolylimino) methyl] phenol which is an o-hydroxy Schiff base derivative was characterized by X-ray single crystal diffraction, IR spectroscopy.
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Temel Bulgular & Veri:In the quantum mechanical calculations, the density functional theory (B3LYP) with 6-31G (d, p) was used to support our studies.
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Sonuç & Katkı:At the same time, in this study, nonlinear optical properties (NLO) of the molecule were investigated.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Alan Parametreleri

Özet

In this work, molecular structure of (E)-2-Bromo-4-methoxy-6-[(p-tolylimino) methyl] phenol which is an o-hydroxy Schiff base derivative was characterized by X-ray single crystal diffraction, IR spectroscopy. In the quantum mechanical calculations, the density functional theory (B3LYP) with 6-31G (d, p) was used to support our studies. According to the X-ray crystallographic data, it was observed that adopts the phenol-imine tautomeric form of the compound in solid state. The two possible tautomeric forms of the title compound were investigated using DFT method with B3LYP applying 6-31G(d, p) basis set. A relaxed potantial energy surface (PES) scan was performed based on the optimized geometry of the OH tautomeric form and O–H bond distances were used as the redundant internal coordinate. PES scan process helped us for understand the effects of transfer on the molecular geometry. At the same time, in this study, nonlinear optical properties (NLO) of the molecule were investigated.

Abstract

Bu çalışmada, o-hidroksi Schiff Bazı türevi olan (E)-2-Bromo-4-metoksi-6-[(p-tolilimino)metil]fenol molekülünün moleküler ve kristal yapısı tek kristal X-ışını kırınımı ve IR spektroskopileri ile karakterize edildi. Kuantum mekaniksel hesaplamalarda Yoğunluk Fonksiyoneli Teorisi B3LYP/6-31G(d,p) baz seti kullanılarak çalışmalarımız desteklendi. X-ışını kristalografisi verilerine göre bileşiğin katı halde fenol-imin tautomerik formu benimsediği gözlenmiştir. Molekülün iki tautomerik formu da DFT/B3LYP/6-31G(d,p) yöntemi kullanılarak incelenmiştir. Potansiyel enerji yüzeyi (PES) taraması OH tautomerik formun optimize geometrisi üzerinden gerçekleştirilmiştir ve içsel koordinat olarak O–H bağ uzunluğu kullanılmıştır. PES süreci, bizlere moleküler geometri üzerinde proton transferi etkilerini anlamak için yardımcı olur. Aynı zamanda bu çalışmada, molekülün doğrusal olmayan optik (NLO) özellikleri de incelenmiştir.

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Bu Makaleye Atıf Yap

UZUN, S., KAŞTAŞ, Ç. A., BÜYÜKGÜNGÖR, O., ŞENEL, I. (2017). Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol. Karaelmas Fen ve Mühendislik Dergisi, Cilt: 7 - Sayı: 1, 92–101. https://ajindex.com/articles/204546

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