Characterization of 2 trifluormethyl 4 nitroaniline by Spectroscopic and Quantum Mechanical Methods

Year 2019, Volume: 12 Issue: 2, 980 - 989, 31.08.2019

MUHAMMET HAKKI Yıldırım

https://doi.org/10.18185/erzifbed.530825

Abstract

In this study, structural, vibrational and electronic properties of
2-trifluoromethyl-4-nitroaniline compound have been determined by using
experimental and computational methods. The molecular structure obtained from
single crystal X-ray diffraction was compared with the optimized molecular
structure and RMS value has been found as 0.07 Å for bond lengths. In order to
investigate the interaction between NH₂ and CF₃ groups, a
three-dimensional relaxed potential energy surface scan was performed.
Experimental FT-IR, ¹H and ¹³C NMR and UV spectra were
analyzed to obtain structural properties of the compound with the help of
theoretical calculations which were performed with DFT/B3LYP/6-311++G(d,p) method.
Frontier molecular orbitals and non-linear optical properties were given for
subsequent studies.

Keywords

4-nitro-2-(trifluoromethyl)aniline, FT-IR, NMR, UV, DFT;

2-triflorometil-4-nitroanilinin Spektroskopik ve Kuantum Mekaniksel Yöntemlerle Karakterizasyonu

Abstract

Bu çalışmada, 2-triflorometil-4-nitroanilin bileşiğinin yapısal,
titreşimsel ve elektronik özellikleri deneysel ve hesaplamalı yöntemler
kullanılarak elde edilmiştir. Tek kristal X-ışını kırınım çalışmalarından elde
edilen moleküler yapı ile optimize edilen moleküler yapı karşılaştırıldı ve bağ
uzunlukları için RMS değeri 0.07 Å olarak hesaplandı. NH₂ ve CF₃
grupları arasındaki etkileşimi incelemek için üç-boyutlu serbest potansiyel
enerji yüzeyi taraması yapıldı. DFT/B3LYP/6-311++G(d,p) yöntemi ile yapılan
teorik hesaplamaların yardımıyla deneysel FT-IR, ¹H ve ¹³C
NMR, UV spektrumları analiz edildi. Doğrusal olmayan optik özellikleri ve sınır
moleküler orbitalleri sonraki çalışmalar için verildi.

Keywords

4-nitro-2-(triflorometil)anilin, FT-IR, NMR, UV, DFT;

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