Theoretical and experimental vibrational spectroscopy study on rotational isomer of 4-phenylbutylamine

ÜNAL A., OKUR M.

Turkish Physical Society 32nd International Physics Congress, TPS 2016, Konacik-Bodrum, Türkiye, 6 - 09 Eylül 2016, cilt.1815 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Cilt numarası: 1815
  • Doi Numarası: 10.1063/1.4976469
  • Basıldığı Şehir: Konacik-Bodrum
  • Basıldığı Ülke: Türkiye
  • Bilecik Şeyh Edebali Üniversitesi Adresli: Evet

Özet

© 2017 Author(s).The possible four stable rotational isomers of 4-phenylbutylamine (4PBA) molecule were experimentally and theoretically studied by vibrational spectroscopy. The FT-IR (4000-400 cm-1) and Raman (3700-60 cm-1) spectra of 4PBA were recorded at room temperature in liquid phase. The complete vibrational wavenumbers and corresponding vibrational assignments of 4PBA molecule were discussed assisted with B3LYP/6-311++G(d,p) level of theory along with scaled quantum mechanics force field (SQM-FF) method. Results from experimental and theoretical data the most stable form of 4PBA molecule was obtained.