A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software
This manuscript describes a procedure for the estimation of IR, Raman, and NMR (1H and 13C) spectra of organic species using quantum-mechanical calculations to show undergraduate university students the implementation of simulation techniques in the elucidation of their molecular structures. Avogadr...
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ftuninamexicoojs:oai:ojs.pkp.sfu.ca:article/82742 2023-07-02T03:33:24+02:00 A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software Un procedimiento para la obtención de los espectros IR, Raman y RMN de compuestos orgánicos mediante cálculos mecánico-cuánticos con el software ORCA-5.0.3 Parra Figueredo, José Gregorio González, José Perozo, Elizabeth Iza, Peter 2023-01-31 application/pdf application/epub+zip text/html text/xml https://www.journals.unam.mx/index.php/req/article/view/82742 spa spa Facultad de Química https://www.journals.unam.mx/index.php/req/article/view/82742/74224 https://www.journals.unam.mx/index.php/req/article/view/82742/74588 https://www.journals.unam.mx/index.php/req/article/view/82742/74609 https://www.journals.unam.mx/index.php/req/article/view/82742/75339 https://www.journals.unam.mx/index.php/req/article/view/82742 Derechos de autor 2023 Universidad Nacional Autónoma de México Educación Química; Vol. 34 Núm. 1 (2023); 20-59 1870-8404 0187-893X 10.22201/fq.18708404e.2023.1 Métodos ab-inito espectroscopia química orgánica software ORCA Ab-initio methods Spectroscopy Organic chemistry ORCA software info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion 2023 ftuninamexicoojs https://doi.org/10.22201/fq.18708404e.2023.1 2023-06-11T18:31:39Z This manuscript describes a procedure for the estimation of IR, Raman, and NMR (1H and 13C) spectra of organic species using quantum-mechanical calculations to show undergraduate university students the implementation of simulation techniques in the elucidation of their molecular structures. Avogadro-1.2.0 (Hanwell et al., 2012) and Orca-5.0.3 (Neese, 2018) software were used for the elaboration of this procedure. This study shows that the harmonic vibrational frequencies and the signal intensities estimated for the Infrared spectra were acceptable and in correspondence with the experimental values. In contrast, the intensities of the Raman spectrum presented considerable deviations that can be attributed to the approach used for the estimation of the intensities of the spectrum and performing the quantum-mechanical calculations in the vacuum for the selected molecules. Instead, the signals from the 1H and 13C NMR spectra were obtained with a very good estimate based on the reported RMSE values. Este manuscrito describe un procedimiento para la estimación de los espectros IR, Raman y RMN de H1 y C13 de especies orgánicas mediante el uso de cálculos mecánico-cuánticos con la finalidad de mostrar a estudiantes universitarios la implementación de técnicas de simulación en la elucidación de sus estructuras moleculares. Los softwares Avogadro-1.2.0 (Hanwell et al., 2012) y Orca-5.0.3 (Neese, 2018) fueron utilizados para la elaboración de este procedimiento. Este estudio muestra que las frecuencias vibracionales armónicas y las intensidades de las señales estimadas para los espectros Infrarrojos fueron aceptables y en correspondencia con los valores experimentales. En cambio, las intensidades del espectro Raman presentaron desviaciones considerables que pueden atribuirse al enfoque utilizado para la estimación de las intensidades del espectro y la realización de los cálculos mecánico-cuánticos en el vacío para las moléculas seleccionadas. Finalmente, las señales de los espectros RMN de H1 y C13 fueron obtenidos con ... Article in Journal/Newspaper Orca Revistas UNAM (Universidad Nacional Autónoma de México) Educación Química 34 1 |
institution |
Open Polar |
collection |
Revistas UNAM (Universidad Nacional Autónoma de México) |
op_collection_id |
ftuninamexicoojs |
language |
Spanish |
topic |
Métodos ab-inito espectroscopia química orgánica software ORCA Ab-initio methods Spectroscopy Organic chemistry ORCA software |
spellingShingle |
Métodos ab-inito espectroscopia química orgánica software ORCA Ab-initio methods Spectroscopy Organic chemistry ORCA software Parra Figueredo, José Gregorio González, José Perozo, Elizabeth Iza, Peter A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
topic_facet |
Métodos ab-inito espectroscopia química orgánica software ORCA Ab-initio methods Spectroscopy Organic chemistry ORCA software |
description |
This manuscript describes a procedure for the estimation of IR, Raman, and NMR (1H and 13C) spectra of organic species using quantum-mechanical calculations to show undergraduate university students the implementation of simulation techniques in the elucidation of their molecular structures. Avogadro-1.2.0 (Hanwell et al., 2012) and Orca-5.0.3 (Neese, 2018) software were used for the elaboration of this procedure. This study shows that the harmonic vibrational frequencies and the signal intensities estimated for the Infrared spectra were acceptable and in correspondence with the experimental values. In contrast, the intensities of the Raman spectrum presented considerable deviations that can be attributed to the approach used for the estimation of the intensities of the spectrum and performing the quantum-mechanical calculations in the vacuum for the selected molecules. Instead, the signals from the 1H and 13C NMR spectra were obtained with a very good estimate based on the reported RMSE values. Este manuscrito describe un procedimiento para la estimación de los espectros IR, Raman y RMN de H1 y C13 de especies orgánicas mediante el uso de cálculos mecánico-cuánticos con la finalidad de mostrar a estudiantes universitarios la implementación de técnicas de simulación en la elucidación de sus estructuras moleculares. Los softwares Avogadro-1.2.0 (Hanwell et al., 2012) y Orca-5.0.3 (Neese, 2018) fueron utilizados para la elaboración de este procedimiento. Este estudio muestra que las frecuencias vibracionales armónicas y las intensidades de las señales estimadas para los espectros Infrarrojos fueron aceptables y en correspondencia con los valores experimentales. En cambio, las intensidades del espectro Raman presentaron desviaciones considerables que pueden atribuirse al enfoque utilizado para la estimación de las intensidades del espectro y la realización de los cálculos mecánico-cuánticos en el vacío para las moléculas seleccionadas. Finalmente, las señales de los espectros RMN de H1 y C13 fueron obtenidos con ... |
format |
Article in Journal/Newspaper |
author |
Parra Figueredo, José Gregorio González, José Perozo, Elizabeth Iza, Peter |
author_facet |
Parra Figueredo, José Gregorio González, José Perozo, Elizabeth Iza, Peter |
author_sort |
Parra Figueredo, José Gregorio |
title |
A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
title_short |
A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
title_full |
A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
title_fullStr |
A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
title_full_unstemmed |
A procedure for obtaining IR, Raman and NMR spectra of organic compounds by means of quantum mechanical calculations with the ORCA-5.0.3 software |
title_sort |
procedure for obtaining ir, raman and nmr spectra of organic compounds by means of quantum mechanical calculations with the orca-5.0.3 software |
publisher |
Facultad de Química |
publishDate |
2023 |
url |
https://www.journals.unam.mx/index.php/req/article/view/82742 |
genre |
Orca |
genre_facet |
Orca |
op_source |
Educación Química; Vol. 34 Núm. 1 (2023); 20-59 1870-8404 0187-893X 10.22201/fq.18708404e.2023.1 |
op_relation |
https://www.journals.unam.mx/index.php/req/article/view/82742/74224 https://www.journals.unam.mx/index.php/req/article/view/82742/74588 https://www.journals.unam.mx/index.php/req/article/view/82742/74609 https://www.journals.unam.mx/index.php/req/article/view/82742/75339 https://www.journals.unam.mx/index.php/req/article/view/82742 |
op_rights |
Derechos de autor 2023 Universidad Nacional Autónoma de México |
op_doi |
https://doi.org/10.22201/fq.18708404e.2023.1 |
container_title |
Educación Química |
container_volume |
34 |
container_issue |
1 |
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1770273322913759232 |