Raman and FT-IR Spectra, DFT and SQMFF calculations for N,N-Dimethylaniline
نویسندگان
چکیده
منابع مشابه
FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 2-nitro- and 4-nitrobenzaldehydes
Combined experimental and theoretical studies on molecular and vibrational structure of 2-nitrobenzaldehyde and 4-nitrobenzaldehydes are reported. The Fourier transform infrared and Fourier transform Raman spectra of 2NB and 4NB has been recorded in the solid phase. The optimized geometry has been calculated by HF and B3LYP methods with 6-311++G(d,p) basis set. The harmonic vibrational frequenc...
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Fourier-Transform infrared and Fourier-Transform Raman spectra of 2-methoxy-4nitroaniline(2M4NA) was recorded in the region 4000 – 400 cm and 3500 – 100 cm .Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of 2M4NA were carried out by ab initio HF/6-311G(d,p) and DFT (B3LYP/6-311G(d,p) and B3PW91/6-311G(d,p)) levels of theory with complete relaxation ...
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Tioxolone possess antipsoriatic and antibacterial properties. Therefore, it has been used in treating various skin and scalp disorders for many years. Spectroscopic analysis of tioxolone was presented by using density functional theory (DFT) calculations and experiments (FT-IR, FT-Raman and UVeVis). Molecular geometry and vibrational wavenumbers of tioxolone were investigated by using B3LYP met...
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ژورنال
عنوان ژورنال: Periodicals of Engineering and Natural Sciences (PEN)
سال: 2017
ISSN: 2303-4521
DOI: 10.21533/pen.v5i2.139