Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane
- Autores
- Lizarraga, Emilio Fernando; Gil, Diego Mauricio; Echeverria, Gustavo Alberto; Piro, Oscar Enrique; Catalan, Cesar Atilio Nazareno; Ben Altabef, Aida
- Año de publicación
- 2014
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and 1H NMR spectroscopies. Its solid state structure was determined by X-ray diffraction methods. The substance crystallizes in the triclinic P-1 space group with a = 5.9622(5) Å, b = 10.342(1) Å, c = 10.464(1) Å, α = 63.81(1)°, β = 81.923(9)°, γ = 82.645(9)°, and Z = 2 molecules per unit cell. Due to extended π-bonding delocalization a substantial skeletal fragment of the molecule is planar. The vibrational modes were calculated at B3LYP/6-31G(d,p) level and all of them assigned in the IR and Raman spectra. The DFT calculated 1H NMR spectrum (chemical shifts) were in good agreement with the experimental data. The electronic (UV-Visible) spectrum was calculated using TD-DFT method in gas phase and it was correlated with the experimental data. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that the absorption bands are mainly originated from π → π* transitions. According to DSC measurements the substance presents a melting point of 93 ºC and decomposes at temperatures higher than 196 ºC.
Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Echeverria, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Física la Plata; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata; Argentina
Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina
Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina - Materia
-
6-Acetyl-2,2-Dimethyl-Chromane
Dft Calculations
Ir And Raman Spectroscopy
Nbo Analysis
X-Ray Crystal Structure Determination - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/6877
Ver los metadatos del registro completo
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Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromaneLizarraga, Emilio FernandoGil, Diego MauricioEcheverria, Gustavo AlbertoPiro, Oscar EnriqueCatalan, Cesar Atilio NazarenoBen Altabef, Aida6-Acetyl-2,2-Dimethyl-ChromaneDft CalculationsIr And Raman SpectroscopyNbo AnalysisX-Ray Crystal Structure Determinationhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and 1H NMR spectroscopies. Its solid state structure was determined by X-ray diffraction methods. The substance crystallizes in the triclinic P-1 space group with a = 5.9622(5) Å, b = 10.342(1) Å, c = 10.464(1) Å, α = 63.81(1)°, β = 81.923(9)°, γ = 82.645(9)°, and Z = 2 molecules per unit cell. Due to extended π-bonding delocalization a substantial skeletal fragment of the molecule is planar. The vibrational modes were calculated at B3LYP/6-31G(d,p) level and all of them assigned in the IR and Raman spectra. The DFT calculated 1H NMR spectrum (chemical shifts) were in good agreement with the experimental data. The electronic (UV-Visible) spectrum was calculated using TD-DFT method in gas phase and it was correlated with the experimental data. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that the absorption bands are mainly originated from π → π* transitions. According to DSC measurements the substance presents a melting point of 93 ºC and decomposes at temperatures higher than 196 ºC.Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Echeverria, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Física la Plata; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata; ArgentinaFil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; ArgentinaFil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; ArgentinaElsevier2014-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/6877Lizarraga, Emilio Fernando; Gil, Diego Mauricio; Echeverria, Gustavo Alberto; Piro, Oscar Enrique; Catalan, Cesar Atilio Nazareno; et al.; Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane; Elsevier; Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy; 127; 3-2014; 74-841386-1425enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.02.035info:eu-repo/semantics/altIdentifier/doi/info:eu-repo/semantics/altIdentifier/pmid/24632159info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142514002224info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:24:34Zoai:ri.conicet.gov.ar:11336/6877instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-17 11:24:34.49CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| title |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| spellingShingle |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane Lizarraga, Emilio Fernando 6-Acetyl-2,2-Dimethyl-Chromane Dft Calculations Ir And Raman Spectroscopy Nbo Analysis X-Ray Crystal Structure Determination |
| title_short |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| title_full |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| title_fullStr |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| title_full_unstemmed |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| title_sort |
Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane |
| dc.creator.none.fl_str_mv |
Lizarraga, Emilio Fernando Gil, Diego Mauricio Echeverria, Gustavo Alberto Piro, Oscar Enrique Catalan, Cesar Atilio Nazareno Ben Altabef, Aida |
| author |
Lizarraga, Emilio Fernando |
| author_facet |
Lizarraga, Emilio Fernando Gil, Diego Mauricio Echeverria, Gustavo Alberto Piro, Oscar Enrique Catalan, Cesar Atilio Nazareno Ben Altabef, Aida |
| author_role |
author |
| author2 |
Gil, Diego Mauricio Echeverria, Gustavo Alberto Piro, Oscar Enrique Catalan, Cesar Atilio Nazareno Ben Altabef, Aida |
| author2_role |
author author author author author |
| dc.subject.none.fl_str_mv |
6-Acetyl-2,2-Dimethyl-Chromane Dft Calculations Ir And Raman Spectroscopy Nbo Analysis X-Ray Crystal Structure Determination |
| topic |
6-Acetyl-2,2-Dimethyl-Chromane Dft Calculations Ir And Raman Spectroscopy Nbo Analysis X-Ray Crystal Structure Determination |
| purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| dc.description.none.fl_txt_mv |
The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and 1H NMR spectroscopies. Its solid state structure was determined by X-ray diffraction methods. The substance crystallizes in the triclinic P-1 space group with a = 5.9622(5) Å, b = 10.342(1) Å, c = 10.464(1) Å, α = 63.81(1)°, β = 81.923(9)°, γ = 82.645(9)°, and Z = 2 molecules per unit cell. Due to extended π-bonding delocalization a substantial skeletal fragment of the molecule is planar. The vibrational modes were calculated at B3LYP/6-31G(d,p) level and all of them assigned in the IR and Raman spectra. The DFT calculated 1H NMR spectrum (chemical shifts) were in good agreement with the experimental data. The electronic (UV-Visible) spectrum was calculated using TD-DFT method in gas phase and it was correlated with the experimental data. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that the absorption bands are mainly originated from π → π* transitions. According to DSC measurements the substance presents a melting point of 93 ºC and decomposes at temperatures higher than 196 ºC. Fil: Lizarraga, Emilio Fernando. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Gil, Diego Mauricio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Echeverria, Gustavo Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Física la Plata; Argentina. Universidad Nacional de La Plata; Argentina Fil: Piro, Oscar Enrique. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico La Plata. Instituto de Física La Plata; Argentina. Universidad Nacional de La Plata; Argentina Fil: Catalan, Cesar Atilio Nazareno. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina Fil: Ben Altabef, Aida. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Tucumán. Instituto de Química del Noroeste. Grupo Vinculado Unse-inquinoa; Argentina. Universidad Nacional de Tucumán; Argentina |
| description |
The 6-acetyl-2,2-dimethyl-chromane compound was synthesized and characterized by IR, Raman, UV-Visible and 1H NMR spectroscopies. Its solid state structure was determined by X-ray diffraction methods. The substance crystallizes in the triclinic P-1 space group with a = 5.9622(5) Å, b = 10.342(1) Å, c = 10.464(1) Å, α = 63.81(1)°, β = 81.923(9)°, γ = 82.645(9)°, and Z = 2 molecules per unit cell. Due to extended π-bonding delocalization a substantial skeletal fragment of the molecule is planar. The vibrational modes were calculated at B3LYP/6-31G(d,p) level and all of them assigned in the IR and Raman spectra. The DFT calculated 1H NMR spectrum (chemical shifts) were in good agreement with the experimental data. The electronic (UV-Visible) spectrum was calculated using TD-DFT method in gas phase and it was correlated with the experimental data. The assignment and analysis of the frontier HOMO and LUMO orbitals indicate that the absorption bands are mainly originated from π → π* transitions. According to DSC measurements the substance presents a melting point of 93 ºC and decomposes at temperatures higher than 196 ºC. |
| publishDate |
2014 |
| dc.date.none.fl_str_mv |
2014-03 |
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info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion http://purl.org/coar/resource_type/c_6501 info:ar-repo/semantics/articulo |
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article |
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publishedVersion |
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http://hdl.handle.net/11336/6877 Lizarraga, Emilio Fernando; Gil, Diego Mauricio; Echeverria, Gustavo Alberto; Piro, Oscar Enrique; Catalan, Cesar Atilio Nazareno; et al.; Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane; Elsevier; Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy; 127; 3-2014; 74-84 1386-1425 |
| url |
http://hdl.handle.net/11336/6877 |
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Lizarraga, Emilio Fernando; Gil, Diego Mauricio; Echeverria, Gustavo Alberto; Piro, Oscar Enrique; Catalan, Cesar Atilio Nazareno; et al.; Synthesis, crystal structure, conformational and vibrational properties of 6-acetyl-2,2-dimethyl-chromane; Elsevier; Spectrochimica Acta Part A: Molecular And Biomolecular Spectroscopy; 127; 3-2014; 74-84 1386-1425 |
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eng |
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eng |
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info:eu-repo/semantics/altIdentifier/doi/10.1016/j.saa.2014.02.035 info:eu-repo/semantics/altIdentifier/doi/ info:eu-repo/semantics/altIdentifier/pmid/24632159 info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S1386142514002224 |
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