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

Nihal KUŞ; Saliha ILICAN

doi:https://doi.org/10.18038/estubtda.644026

Makale detayları

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

Yazarlar:

Nihal KUŞ | Saliha ILICAN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.105-113

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000416970

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.644026

Özet:

 


In this study, molecular structure of
1-ethyl-3-methylimidazolium cation (EMIM+) was undertaken at the
DFT(B3LYP)/6-311++G(2d,2p) level of approximation using the GAUSSIAN 09 suit of
programs. 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. Experimental
infrared spectra of EMIM were obtained by increasing temperature (between room
temperature and 150oC) 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 (HOMA) of EMIM
calculated using Kruszewski and Krygowski definations.


.

Makale detayları

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

Yazarlar: Nihal KUŞ | Saliha ILICAN

Yayıncı: Eskisehir Technical University

Ana Başlıklar: Astronomi ve ilgili bilimler

Dergi: Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.105-113

Belge Tipi: Makale

Yayın Tarihi: 12/2019

Belge Dili: İngilizce

Document ID (Org No.): 2000416970

pISSN: 2667-4211

DOI: https://doi.org/10.18038/estubtda.644026

Sayı

Yazarlar:

Nihal KUŞ | Saliha ILICAN

Yayıncı:

Eskisehir Technical University

Ana Başlıklar:

Astronomi ve ilgili bilimler

Dergi:

Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 2019 Vol.20, pp.105-113

Belge Tipi:

Makale

Yayın Tarihi:

12/2019

Belge Dili:

İngilizce

Document ID (Org No.):

2000416970

pISSN:

2667-4211

DOI:

https://doi.org/10.18038/estubtda.644026