Investigation of Spectroscopic and Nonlinear Optical Properties of Nematic Liquid Crystal (E) 4-(4-Ethoxybenzylideneamino)Benzonitrile

Year 2021, , 227 - 239, 01.03.2021

Arzu Özek Yıldırım , Esengül Ejder Muhammet Hakki Yıldırım

https://doi.org/10.21597/jist.733871

Abstract

(E)-4-(4-ethoxybenzylideneamino)benzonitrile, which is a nematogenic compound, was characterized by using experimental 1H/13C NMR and FT-IR spectroscopic methods. Computational DFT/B3LYP method with 6–311++G(d,p) basis set was used to get more insight into the molecular structure from single crystal X-ray diffraction, chemical shifts from NMR spectra and vibration bands from FT-IR spectrum. Nematic liquid crystals occupy an important place in nonlinear optics due to their unique physical and optical properties. The Nonlinear optical (NLO) properties of the title compound were investigated in different solvent media as benzene, chloroform, ethanol, methanol, DMSO and water by the PCM model. Further, frontier molecular orbitals (FMO), molecular electrostatic potential map (MEP) and potential energy surface scanning for the compound were obtained by using the same method.

Keywords

DFT, Spectroscopy, NLO, Nematic liquid crystal

Nematik Sıvı Kristal (E)-4-((4-Etoksibenzilidenamino)Benzonitril’in Spektroskopik ve Doğrusal Olmayan Optik Özelliklerinin Araştırılması

Abstract

Nematojenik bir bileşik olan (E)-4-((4-etoksibenzilidenamino)benzonitril, deneysel 1H/13C NMR ve FT-IR spektroskopik yöntemlerle karakterize edildi. Tek kristal X-ışını kırınımından elde edilen moleküler yapı, NMR spektrumundan elde edilen kimyasal kaymalar ve FT-IR spektrumundan elde edilen titreşim bantları hakkında daha fazla bilgi edinmek için, hesaplamalı DFT/B3LYP yöntemi 6–311++G(d,p) baz seti ile birlikte kullanıldı. Nematik sıvı kristaller, benzersiz fiziksel ve optik özellikleri nedeniyle doğrusal olmayan optikte önemli bir yer tutmaktadır. Başlıktaki bileşiğin doğrusal olmayan optik (NLO) özellikleri, benzen, kloroform, etanol, metanol, DMSO ve su gibi farklı çözücü ortamlarda PCM modeli ile araştırıldı. Dahası, bileşik için sınır moleküler orbitalleri (FMO), moleküler elektrostatik potansiyel haritası (MEP) ve potansiyel enerji yüzeyi taraması aynı yöntem kullanılarak elde edildi.

Keywords

DFT, spektroskopi, NLO, Nematik sıvı kristal

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