Terahertz Time Domain, Raman and Fourier Transform Infrared Spectroscopy of Acrylamide, and the Application of Density Functional Theory | Zendy

Ramzan Ullah | Zendy; Salah UdDin Khan | Zendy; Muhammad Aamir | Zendy; Rasheed Ullah | Zendy

Open Access

Terahertz Time Domain, Raman and Fourier Transform Infrared Spectroscopy of Acrylamide, and the Application of Density Functional Theory

Author(s) -

Ramzan Ullah,

Salah UdDin Khan,

Muhammad Aamir,

Rasheed Ullah

Publication year - 2013

Publication title -

journal of spectroscopy

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.323

H-Index - 21

eISSN - 2314-4920

pISSN - 2314-4939

DOI - 10.1155/2013/148903

Subject(s) - density functional theory , raman spectroscopy , terahertz radiation , fourier transform infrared spectroscopy , infrared , refractive index , materials science , terahertz time domain spectroscopy , analytical chemistry (journal) , attenuation coefficient , fourier transform , acrylamide , infrared spectroscopy , chemistry , terahertz spectroscopy and technology , optics , physics , optoelectronics , computational chemistry , polymer , chromatography , quantum mechanics , copolymer , composite material , organic chemistry

We present terahertz time domain spectra of acrylamide in the frequency range from 0.2 to 2 THz with nearly constant refractive index having an average value of 1.33 and an absorption coefficient. Raman (95–3000 cm−1) and FTIR (450–4000 cm−1) spectra also show good agreement with density functional theory (DFT) B3LYP 6-311G++ (3df 3pd) calculations except C-H and N-H stretching frequencies even after scaling with scale factor of 0.9679. We use MOLVIB to rescale such frequencies to match experimental values

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