Yıl: 2017 Cilt: 7 Sayı: 1 Sayfa Aralığı: 92 - 101 Metin Dili: İngilizce DOI: 10.7212/zkufbd.v1i1.533 İndeks Tarihi: 29-03-2019

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

Öz:
In this work, molecular structure of (E)-2-Bromo-4-methoxy-6-[(p-tolylimino) methyl] phenol which is an o-hydroxy Schiff basederivative was characterized by X-ray single crystal diffraction, IR spectroscopy. In the quantum mechanical calculations, the densityfunctional theory (B3LYP) with 6-31G (d, p) was used to support our studies. According to the X-ray crystallographic data, it wasobserved 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 tautomericform and O–H bond distances were used as the redundant internal coordinate. PES scan process helped us for understand the effectsof transfer on the molecular geometry. At the same time, in this study, nonlinear optical properties (NLO) of the molecule wereinvestigated.
Anahtar Kelime:

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

Öz:
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.
Anahtar Kelime:

Belge Türü: Makale Makale Türü: Araştırma Makalesi Erişim Türü: Erişime Açık
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APA UZUN S, ALBAYRAK KAŞTAŞ Ç, 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. , 92 - 101. 10.7212/zkufbd.v1i1.533
Chicago UZUN SERAP,ALBAYRAK KAŞTAŞ ÇİĞDEM,BÜYÜKGÜNGÖR Orhan,ŞENEL Ismet Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol. (2017): 92 - 101. 10.7212/zkufbd.v1i1.533
MLA UZUN SERAP,ALBAYRAK KAŞTAŞ ÇİĞDEM,BÜYÜKGÜNGÖR Orhan,ŞENEL Ismet Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol. , 2017, ss.92 - 101. 10.7212/zkufbd.v1i1.533
AMA UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol. . 2017; 92 - 101. 10.7212/zkufbd.v1i1.533
Vancouver UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol. . 2017; 92 - 101. 10.7212/zkufbd.v1i1.533
IEEE UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I "Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol." , ss.92 - 101, 2017. 10.7212/zkufbd.v1i1.533
ISNAD UZUN, SERAP vd. "Combined X-Ray, Ir, Intramolecular Proton Transfer and Quantum Chemical Studies on (E)-2-Bromo-4-Methoxy-6-[(P-Tolylimino)Methyl]Phenol". (2017), 92-101. https://doi.org/10.7212/zkufbd.v1i1.533
APA UZUN S, ALBAYRAK KAŞTAŞ Ç, 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, 7(1), 92 - 101. 10.7212/zkufbd.v1i1.533
Chicago UZUN SERAP,ALBAYRAK KAŞTAŞ ÇİĞDEM,BÜYÜKGÜNGÖR Orhan,ŞENEL Ismet 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 7, no.1 (2017): 92 - 101. 10.7212/zkufbd.v1i1.533
MLA UZUN SERAP,ALBAYRAK KAŞTAŞ ÇİĞDEM,BÜYÜKGÜNGÖR Orhan,ŞENEL Ismet 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, vol.7, no.1, 2017, ss.92 - 101. 10.7212/zkufbd.v1i1.533
AMA UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I 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. 2017; 7(1): 92 - 101. 10.7212/zkufbd.v1i1.533
Vancouver UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I 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. 2017; 7(1): 92 - 101. 10.7212/zkufbd.v1i1.533
IEEE UZUN S,ALBAYRAK KAŞTAŞ Ç,BÜYÜKGÜNGÖR O,ŞENEL I "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, 7, ss.92 - 101, 2017. 10.7212/zkufbd.v1i1.533
ISNAD UZUN, SERAP vd. "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 7/1 (2017), 92-101. https://doi.org/10.7212/zkufbd.v1i1.533