AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction

Lorena Gerli-Candia, Nahara Ortiz-Vergara, Guillermo Salgado-Mor'an, Daniel Glossman-Mitnik

Resultado de la investigación: Article

Resumen

Atmospheric temperature affects both the absorption spectrum and the concentration of atmospheric gases. Gases with larger abundances and stronger absorption band intensities in the infrared region have a greater influence on the greenhouse effect. The purpose of this work is to provide an ab initio theoretical conformational model of the reaction between the OH radical and CO, which is used to model common environmental reactions. The geometric optimization of the studied structures was performed using Hartree-Fock (HF) methodology, B3LYP (Becke, three-parameter, Lee-Yang-Par) and the Moller- Plesset perturbation theory to the 2nd order (MP2), using the 6-311++G** basis set and Gaussian 09W software for all calculations. Three stationary structures and six transition structures were found and were characterized by their normal modes of vibration. Using this methodology, we discovered two possible paths for the studied reaction, which were characterized by their potential energy hypersurface. These paths are the geometric isomers cis and trans HOCO radicals that yield a ΔH for the general reaction of -34.51 kcal/mol. According to the Hammond postulate, which relates the similarity in transition states with the reactants or products, the transition states participating in the studied reaction have a similar energetic character to the reactants, which is generally observed in exothermic reactions.

Idioma originalEnglish
PublicaciónInternational Journal of Pharma and Bio Sciences
Volumen4
N.º2
EstadoPublished - 1 jun 2013

Huella dactilar

Carbon Monoxide
Absorption spectra
Chemical reactions
Theoretical Models
Greenhouse Effect
Gases
Atmospheric temperature
Greenhouse effect
Exothermic reactions
Vibration
Potential energy
Isomers
Software
Infrared radiation
Temperature

ASJC Scopus subject areas

  • Biotechnology
  • Biochemistry
  • Molecular Biology
  • Cell Biology

Citar esto

Gerli-Candia, L., Ortiz-Vergara, N., Salgado-Mor'an, G., & Glossman-Mitnik, D. (2013). AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction. International Journal of Pharma and Bio Sciences, 4(2).
Gerli-Candia, Lorena ; Ortiz-Vergara, Nahara ; Salgado-Mor'an, Guillermo ; Glossman-Mitnik, Daniel. / AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction. En: International Journal of Pharma and Bio Sciences. 2013 ; Vol. 4, N.º 2.
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abstract = "Atmospheric temperature affects both the absorption spectrum and the concentration of atmospheric gases. Gases with larger abundances and stronger absorption band intensities in the infrared region have a greater influence on the greenhouse effect. The purpose of this work is to provide an ab initio theoretical conformational model of the reaction between the OH radical and CO, which is used to model common environmental reactions. The geometric optimization of the studied structures was performed using Hartree-Fock (HF) methodology, B3LYP (Becke, three-parameter, Lee-Yang-Par) and the Moller- Plesset perturbation theory to the 2nd order (MP2), using the 6-311++G** basis set and Gaussian 09W software for all calculations. Three stationary structures and six transition structures were found and were characterized by their normal modes of vibration. Using this methodology, we discovered two possible paths for the studied reaction, which were characterized by their potential energy hypersurface. These paths are the geometric isomers cis and trans HOCO radicals that yield a ΔH for the general reaction of -34.51 kcal/mol. According to the Hammond postulate, which relates the similarity in transition states with the reactants or products, the transition states participating in the studied reaction have a similar energetic character to the reactants, which is generally observed in exothermic reactions.",
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Gerli-Candia, L, Ortiz-Vergara, N, Salgado-Mor'an, G & Glossman-Mitnik, D 2013, 'AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction', International Journal of Pharma and Bio Sciences, vol. 4, n.º 2.

AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction. / Gerli-Candia, Lorena; Ortiz-Vergara, Nahara; Salgado-Mor'an, Guillermo; Glossman-Mitnik, Daniel.

En: International Journal of Pharma and Bio Sciences, Vol. 4, N.º 2, 01.06.2013.

Resultado de la investigación: Article

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AU - Gerli-Candia, Lorena

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AU - Salgado-Mor'an, Guillermo

AU - Glossman-Mitnik, Daniel

PY - 2013/6/1

Y1 - 2013/6/1

N2 - Atmospheric temperature affects both the absorption spectrum and the concentration of atmospheric gases. Gases with larger abundances and stronger absorption band intensities in the infrared region have a greater influence on the greenhouse effect. The purpose of this work is to provide an ab initio theoretical conformational model of the reaction between the OH radical and CO, which is used to model common environmental reactions. The geometric optimization of the studied structures was performed using Hartree-Fock (HF) methodology, B3LYP (Becke, three-parameter, Lee-Yang-Par) and the Moller- Plesset perturbation theory to the 2nd order (MP2), using the 6-311++G** basis set and Gaussian 09W software for all calculations. Three stationary structures and six transition structures were found and were characterized by their normal modes of vibration. Using this methodology, we discovered two possible paths for the studied reaction, which were characterized by their potential energy hypersurface. These paths are the geometric isomers cis and trans HOCO radicals that yield a ΔH for the general reaction of -34.51 kcal/mol. According to the Hammond postulate, which relates the similarity in transition states with the reactants or products, the transition states participating in the studied reaction have a similar energetic character to the reactants, which is generally observed in exothermic reactions.

AB - Atmospheric temperature affects both the absorption spectrum and the concentration of atmospheric gases. Gases with larger abundances and stronger absorption band intensities in the infrared region have a greater influence on the greenhouse effect. The purpose of this work is to provide an ab initio theoretical conformational model of the reaction between the OH radical and CO, which is used to model common environmental reactions. The geometric optimization of the studied structures was performed using Hartree-Fock (HF) methodology, B3LYP (Becke, three-parameter, Lee-Yang-Par) and the Moller- Plesset perturbation theory to the 2nd order (MP2), using the 6-311++G** basis set and Gaussian 09W software for all calculations. Three stationary structures and six transition structures were found and were characterized by their normal modes of vibration. Using this methodology, we discovered two possible paths for the studied reaction, which were characterized by their potential energy hypersurface. These paths are the geometric isomers cis and trans HOCO radicals that yield a ΔH for the general reaction of -34.51 kcal/mol. According to the Hammond postulate, which relates the similarity in transition states with the reactants or products, the transition states participating in the studied reaction have a similar energetic character to the reactants, which is generally observed in exothermic reactions.

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Gerli-Candia L, Ortiz-Vergara N, Salgado-Mor'an G, Glossman-Mitnik D. AB initio theoretical study of the HO + CO → CO2 + H environmental chemical reaction. International Journal of Pharma and Bio Sciences. 2013 jun 1;4(2).