Raman and FT-IR spectra, DFT and SQMFF calculations for N,N-dimethylaniline

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ÇATIKKAŞ B.

Periodicals of Engineering and Natural Sciences, cilt.5, sa.2, ss.237-244, 2017 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 5 Sayı: 2
  • Basım Tarihi: 2017
  • Doi Numarası: 10.21533/pen.v5i2.139
  • Dergi Adı: Periodicals of Engineering and Natural Sciences
  • Derginin Tarandığı İndeksler: Scopus
  • Sayfa Sayıları: ss.237-244
  • Anahtar Kelimeler: Infrared and Raman Spectroscopy, Monoazo disperse dye, Scaled Quantum Mechanical Force Field (SQMFF)
  • Hatay Mustafa Kemal Üniversitesi Adresli: Evet

Özet

Raman and FT-IR spectra of N,N-Dimethylaniline (DMA) molecule, which is a monoazo disperse dye, were recorded in the regions of 0 to 2085 cm-1 (Raman) and 350-4000 cm-1 (FT-IR). Vibrational frequencies calculation and molecular electronic potential surface have been computed by using density functional B3LYP method with the 6-31+G(d,p) set for the ground state geometry of the title molecule. Total potential energy distributions (TED) was obtained with Scaled Quantum Mechanical calculations to make the fundamental assignment. Assigned fundamental modes of DMA molecule were compared with the previous reported experimental values.