Theoretical Investigation of the Structures and Energetics of (MX)-Ethanol Complexes in the Gas Phase

Ahmed M. Sadoon

Makale detayları

Theoretical Investigation of the Structures and Energetics of (MX)-Ethanol Complexes in the Gas Phase

Yazarlar:

Ahmed M. Sadoon

Yayıncı:

Turkish Chemical Society

Ana Başlıklar:

Physical Chemistry

Dergi:

Journal of the Turkish Chemical Society Section A: Chemistry Vol.10 Issue 1, pp.47-54

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001281449

pISSN:

2149-0120

Anahtar kelimeler:

Özet:

 The structures and energy of alkali halide salt MX complexes with ethanol have been investigated in this work. The core of this study is to explore the effect of ion size on the interactions between solvent and solute. LiF and KBr as monovalent salts with different sizes of inion and cation have been chosen to explore this difference in addition to various physical properties. Three complexes of each LiF and KBr with ethanol taking the formula MXCH3CH2OHn n1-3, were studied. Ab-initio calculations have been performed to optimize the chemical structures of these complexes and explore the possible structures, isomers, and their corresponding IR spectra using Density functional theory DFT B3LYP. 6-311G were chosen as basis sets for these calculations. The geometry evaluations, energy searches, vibrational frequency calculations, and each complexs binding energy were also theoretically extracted in this study. The minimum energy structures were calculated, and different isomers were found. The presence of Ionic hydrogen bonds IHBs was observed and proposed to be the main binding between the MX salt and ethanol. Also, the infrared vibrational bands in the OH stretching region were recorded for the minimum structures, and the determined red-shift was at about 400 cm-1. In addition, the binding energy calculations found a gradual rise in the BE value with every additional ethanol molecule added to MX salt.

 The structures and energy of alkali halide salt MX complexes with ethanol have been investigated in this work. The core of this study is to explore the effect of ion size on the interactions between solvent and solute. LiF and KBr as monovalent salts with different sizes of inion and cation have been chosen to explore this difference in addition to various physical properties. Three complexes of each LiF and KBr with ethanol taking the formula MXCH3CH2OHn n1-3, were studied. Ab-initio calculations have been performed to optimize the chemical structures of these complexes and explore the possible structures, isomers, and their corresponding IR spectra using Density functional theory DFT B3LYP. 6-311G were chosen as basis sets for these calculations. The geometry evaluations, energy searches, vibrational frequency calculations, and each complexs binding energy were also theoretically extracted in this study. The minimum energy structures were calculated, and different isomers were found. The presence of Ionic hydrogen bonds IHBs was observed and proposed to be the main binding between the MX salt and ethanol. Also, the infrared vibrational bands in the OH stretching region were recorded for the minimum structures, and the determined red-shift was at about 400 cm-1. In addition, the binding energy calculations found a gradual rise in the BE value with every additional ethanol molecule added to MX salt.

 The structures and energy of alkali halide salt MX complexes with ethanol have been investigated in this work. The core of this study is to explore the effect of ion size on the interactions between solvent and solute. LiF and KBr as monovalent salts with different sizes of inion and cation have been chosen to explore this difference in addition to various physical properties. Three complexes of each LiF and KBr with ethanol taking the formula MXCH3CH2OHn n1-3, were studied. Ab-initio calculations have been performed to optimize the chemical structures of these complexes and explore the possible structures, isomers, and their corresponding IR spectra using Density functional theory DFT B3LYP. 6-311G were chosen as basis sets for these calculations. The geometry evaluations, energy searches, vibrational frequency calculations, and each complexs binding energy were also theoretically extracted in this study. The minimum energy structures were calculated, and different isomers were found. The presence of Ionic hydrogen bonds IHBs was observed and proposed to be the main binding between the MX salt and ethanol. Also, the infrared vibrational bands in the OH stretching region were recorded for the minimum structures, and the determined red-shift was at about 400 cm-1. In addition, the binding energy calculations found a gradual rise in the BE value with every additional ethanol molecule added to MX salt.

 The structures and energy of alkali halide salt MX complexes with ethanol have been investigated in this work. The core of this study is to explore the effect of ion size on the interactions between solvent and solute. LiF and KBr as monovalent salts with different sizes of inion and cation have been chosen to explore this difference in addition to various physical properties. Three complexes of each LiF and KBr with ethanol taking the formula MXCH3CH2OHn n1-3, were studied. Ab-initio calculations have been performed to optimize the chemical structures of these complexes and explore the possible structures, isomers, and their corresponding IR spectra using Density functional theory DFT B3LYP. 6-311G were chosen as basis sets for these calculations. The geometry evaluations, energy searches, vibrational frequency calculations, and each complexs binding energy were also theoretically extracted in this study. The minimum energy structures were calculated, and different isomers were found. The presence of Ionic hydrogen bonds IHBs was observed and proposed to be the main binding between the MX salt and ethanol. Also, the infrared vibrational bands in the OH stretching region were recorded for the minimum structures, and the determined red-shift was at about 400 cm-1. In addition, the binding energy calculations found a gradual rise in the BE value with every additional ethanol molecule added to MX salt.

Makale detayları

Theoretical Investigation of the Structures and Energetics of (MX)-Ethanol Complexes in the Gas Phase

Yazarlar:

Ahmed M. Sadoon

Yayıncı:

Turkish Chemical Society

Ana Başlıklar:

Physical Chemistry

Dergi:

Journal of the Turkish Chemical Society Section A: Chemistry Vol.10 Issue 1, pp.47-54

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001281449

pISSN:

2149-0120

Infrared Spectroscopy

DFT

Alkaline metal

Ethanol

Sayı

Makale detayları

Theoretical Investigation of the Structures and Energetics of (MX)-Ethanol Complexes in the Gas Phase

Yazarlar: Ahmed M. Sadoon

Yayıncı: Turkish Chemical Society

Ana Başlıklar: Physical Chemistry

Dergi: Journal of the Turkish Chemical Society Section A: Chemistry Vol.10 Issue 1, pp.47-54

Belge Tipi: Makale

Yayın Tarihi: 2/2023

Belge Dili: İngilizce

Document ID (Org No.): 2001281449

pISSN: 2149-0120

Infrared Spectroscopy

DFT

Alkaline metal

Ethanol

Sayı

Yazarlar:

Ahmed M. Sadoon

Yayıncı:

Turkish Chemical Society

Ana Başlıklar:

Physical Chemistry

Dergi:

Journal of the Turkish Chemical Society Section A: Chemistry Vol.10 Issue 1, pp.47-54

Belge Tipi:

Makale

Yayın Tarihi:

2/2023

Belge Dili:

İngilizce

Document ID (Org No.):

2001281449

pISSN:

2149-0120