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

Öz

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.

Anahtar Kelimeler

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

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

Öz

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.

Anahtar Kelimeler

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

Kaynakça

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