THEORETICAL AND EXPERIMENTAL INFRARED SPECTRUM ANALYSIS OF 1-ETHYL-3-METHYLIMIDAZOLIUM CATION

Authors : Nihal KUŞ, Saliha ILICAN

Pages : 105-113

Doi:10.18038/estubtda.644026

View : 19 | Download : 10

Publication Date : 2019-12-16

Article Type : Research Paper

Abstract :In this study, molecular structure of 1-ethyl-3-methylimidazolium cation insert ignore into journalissuearticles values(EMIM + ); was undertaken at the DFTinsert ignore into journalissuearticles values(B3LYP);/6-311++Ginsert ignore into journalissuearticles values(2d,2p); level of approximation using the GAUSSIAN 09 suit of programs. EMIM has two conformers insert ignore into journalissuearticles values(EMIM-1 and EMIM-2); with minimum energies. EMIM-1 and EMIM-2 were found C1 insert ignore into journalissuearticles values(double degenerated by-symmetry form); symmetry. Normal coordinate analyses were performed with the BALGA program. Experimental infrared spectra of EMIM were obtained by increasing temperature insert ignore into journalissuearticles values(between room temperature and 150 o C); and compared with calculations. Assignment of the spectra and normal coordinate analyses to characterize the vibrations in EMIM conformers were undertaken. p-electron delocalization through the aromaticity index Harmonic Oscillator Measure of Aromaticity insert ignore into journalissuearticles values(HOMA); of EMIM calculated using Kruszewski and Krygowski definations.
Keywords : 1 Ethyl 3 methylimidazolium, IR spectra, DFT, HOMA