Molecular modelling and vibrational investigations of ammonium-based ionic liquid (CLTOAB) |
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| Authors: | Sefa Celik Ali Tugrul Albayrak Sevim Akyuz Aysen E. Ozel |
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| Affiliation: | 1. Electrical-Electronics Engineering Department, Engineering Faculty, Istanbul University - Cerrahpasa, Istanbul, Turkey;2. Chemical Engineering Department, Engineering Faculty, Istanbul University - Cerrahpasa, Istanbul, Turkey;3. Physics Department, Science and Letters Faculty, Istanbul Kultur University, Atakoy Campus, Istanbul, Turkey;4. Physics Department, Science Faculty, Istanbul University, Istanbul, Turkey |
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| Abstract: | CLTOAB is an ammonium-based ionic liquid composed of ε-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 1H-NMR and 13C-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 |
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| Keywords: | ammonium-based ILs CLTOAB DFT calculations vibrational analysis |
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