Density functional calculations on the structural and vibrational properties of 1,4-diaminobutane

Özbay A., Gozutok A.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1199, 2020 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1199
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.molstruc.2019.126974
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: 1,4-Diaminobutane, Infrared, Raman, B3LYP, AB-INITIO, MOLECULAR-STRUCTURE, RAMAN-SPECTRA, FT-RAMAN, POLYAMINE ANALOGS, HARTREE-FOCK, NMR-SPECTRA, PUTRESCINE, DFT, PIPERIDINE
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, the most stable conformation of 1,4-diaminobutane molecule were determined form the previous works. The geometrical parameters and vibrational frequencies of the most stable conformation of 1,4-diaminobutane were calculated by B3LYP/6-311G(d,p) level of theory. Vibrational frequencies of 1,4-diaminobutane assignment and the Infrared and Raman intensity was determined by means of DFT. Also, the dipole moment, electronegativity, electron affinities etc. of the 1,4-diaminobutane were calculated by using DFT approximation. (C) 2019 Elsevier B.V. All rights reserved.