Molecular modelling and vibrational investigations of ammonium-based ionic liquid (CLTOAB)

Celik S., ALBAYRAK A. T., AKYÜZ S., Ozel A.

Journal of Biomolecular Structure and Dynamics, vol.37, no.10, pp.2515-2526, 2019 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 37 Issue: 10
  • Publication Date: 2019
  • Doi Number: 10.1080/07391102.2018.1495578
  • Journal Name: Journal of Biomolecular Structure and Dynamics
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.2515-2526
  • Keywords: ammonium-based ILs, CLTOAB, DFT calculations, vibrational analysis, PEPTIDE BACKBONE UNIT, AB-INITIO, ENHANCED STABILITY, DFT CALCULATIONS, FORCE-FIELDS, SOLID-STATE, CYTOTOXICITY, SOLUBILITY, SPECTRA, SPECTROSCOPY
  • Istanbul University Affiliated: Yes

Abstract

CLTOAB is an ammonium-based ionic liquid composed of epsilon-Caprolactam (CL) C6H11NO and tetraoctylammonium bromide (TOAB) (C32H68BrN). In this study, experimental IR and Raman spectra of CLTOAB ionic liquid together with the computational results of the compound have been reported. The optimized geometry, vibrational frequencies, IR intensities and Raman activities of the CLTOAB were calculated using the wb97xd and B3LYP density functional methods combined with the 6-31G(d,p) basis set using Gaussian 03 program. The complete assignment of the bands was performed based on the potential energy distributions (PED%). The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. The Gauge-including atomic orbital H-1-NMR and C-13-NMR chemical shifts calculations were carried out and compared with the experimental data. Furthermore to evaluate interaction between CLTOAB and DNA, molecular docking study was carried out. Communicated by Ramaswamy H. Sarma