Structure, Spectroscopic and Quantum Chemical Investigations of 4-Amino-2-Methyl-8-(Trifluoromethyl)Quinoline

Yıl 2017, Cilt: 13 Sayı: 4, 851 - 861, 29.12.2017

Tevfik Raci Sertbakan

https://doi.org/10.18466/cbayarfbe.339858

Cited By: 2

Öz

This work deals with the
spectroscopic properties (FT-IR, FT-Raman and NMR), structural and some
electronic properties as well as theoretical calculations of
4-amino-2-methyl-8-(trifluoromethyl) quinoline (AMTQ) molecule. The vibrational, structural and some electronic properties
observations of the AMTQ were reported, which is investigated using some spectral
methods and DFT calculations. FT-IR and FT-Raman
spectra were obtained for AMTQ at room temperature in the region 4000 cm^-1-
400 cm^-1 and 3500-50 cm^-1, respectively.  In the DFT calculations, the B3LYP
functional with cc-pVDZ, cc-pVTZ and cc-pVQZ basis sets was applied to carry
out the quantum mechanical calculations of the spectroscopic, structural and
some electronic properties of AMTQ. FT-IR and FT-Raman spectra were interpreted
with the by using of normal coordinate analysis based on scaled quantum
mechanical force field. The present work expands our understanding of the both
the vibrational and structural properties as well as some electronic properties
of the AMTQ by means of the theoretical and experimental methods.

Anahtar Kelimeler

4-amino-2-methyl-8-(trifluoromethyl)quinoline, FT-IR and FT-Raman spectra, NMR spectra, DFT, Electronic properties

Kaynakça

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