TY  - JOUR
T1  - THEORETICAL AND EXPERIMENTAL INFRARED SPECTRUM ANALYSIS OF  1-ETHYL-3-METHYLIMIDAZOLIUM CATION
AU  - Kuş, Nihal
AU  - Ilıcan, Saliha
PY  - 2019
DA  - December
DO  - 10.18038/estubtda.644026
JF  - Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering
JO  - Estuscience - Se
PB  - Eskisehir Technical University
WT  - DergiPark
SN  - 2667-4211
SP  - 105
EP  - 113
VL  - 20
LA  - en
AB  - In this study, molecular structure of1-ethyl-3-methylimidazolium cation (EMIM+) was undertaken at theDFT(B3LYP)/6-311++G(2d,2p) level of approximation using the GAUSSIAN 09 suit ofprograms. EMIM has two conformers (EMIM-1 and EMIM-2) with minimum energies.EMIM-1 and EMIM-2 were found C1 (double degenerated by-symmetry form) symmetry.Normal coordinate analyses were performed with the BALGA program. Experimentalinfrared spectra of EMIM were obtained by increasing temperature (between roomtemperature and 150oC) and compared with calculations. Assignment ofthe spectra and normal coordinate analyses to characterize the vibrations inEMIM conformers were undertaken. p-electron delocalization through thearomaticity index Harmonic Oscillator Measure of Aromaticity (HOMA) of EMIMcalculated using Kruszewski and Krygowski definations.
KW  - 1-Ethyl-3-methylimidazolium
KW  - IR spectra
KW  - DFT
KW  - HOMA
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UR  - https://doi.org/10.18038/estubtda.644026
L1  - https://dergipark.org.tr/en/download/article-file/886347
ER  -