Determining of Spectroscopic and Non-Linear Optical Properties of 4-Fluoro-N-salicylideneaniline

Year 2020, Volume: 10 Issue: 2, 417 - 430, 15.12.2020

Muhammet Hakkı Yıldırım

Abstract

Molecular and electronic structure of a Schiff base compound 4-Fluoro-N-salicylideneaniline were determined by spectroscopic and density functional theory (DFT) methods. Molecular bond parameters which were obtained from DFT calculations were compared to experimental single crystal X-ray diffraction results to determine accuracy of the selected theoretical model. After the satisfactory results, FT-IR and UV-Vis. spectra calculations were performed by using the former level of theory. Band assignments of all 72 normal vibrational modes with potential energy distribution contributions were done. Keto-enol tautomerism was studied in gas and in solvent media by theoretical scan calculations. The scan calculations of proton transfer on the O−H∙∙∙N pathway in gas and four different media were performed. Obtained results show that the enol structure is more dominant than the keto structure both solid and solvent state. NLO calculations have been revealed that the compound has a good first order hyperpolarizability capacity.

Keywords

Schiff base, N-salicylideneaniline, Spectroscopy, DFT

4-Floro-N-salisilidenanilinin Spektroskopik ve Doğrusal Olmayan Optik Özelliklerinin Belirlenmesi

Abstract

Bir Schiff baz bileşiği olan 4-floro-N-salisilidenanilin bileşiğinin moleküler ve elektronik yapısı spektroskopik ve yoğunluk fonksiyoneli teorisi (YFT) metotları ile belirlendi. Seçilen teorik modelin doğruluğunu belirleyebilmek için YFT hesaplamalarından elde edilen moleküler bağ parametreleri ile deneysel tek kristal X-ışını kırınımı sonuçları karşılaştırıldı. Tatmin edici sonuçların ardından, FT-IR ve UV-Vis. spektrum hesaplamaları önceki teori seviyesi kullanılarak gerçekleştirildi. Tüm 72 normal titreşim modlarının bant atamaları, potansiyel enerji dağılım katkıları ile yapıldı. Keto-enol dönüşüm tautomerizmi, gaz ve çözücü ortamda teorik tarama hesaplamaları ile çalışıldı. Tarama hesaplamaları O−H∙∙∙N patikası boyunca gaz ve dört farklı çözücü ortamda gerçekleştirildi. Elde edilen sonuçlar hem katı hem de çözücü fazda enol yapının keto yapıdan daha baskın olduğunu gösterdi. Doğrusal olmayan optik özellik hesaplamaları bileşiğin iyi bir birinci dereceden hiper‐kutuplanabilirliğe sahip olduğunu göstermiştir.

Keywords

Schiff baz, N-salisilidenanilin, Spektroskopi, YFT

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