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


Özbay A., Gozutok A.

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

  • Publication Type: Article / Article
  • Volume: 1199
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.126974
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: 1,4-Diaminobutane, Infrared, Raman, B3LYP, AB-INITIO, MOLECULAR-STRUCTURE, RAMAN-SPECTRA, FT-RAMAN, POLYAMINE ANALOGS, HARTREE-FOCK, NMR-SPECTRA, PUTRESCINE, DFT, PIPERIDINE
  • Gazi University Affiliated: Yes

Abstract

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.