ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO
Ultraviolet-visible (UV-Vis) absorption spectroscopy is widely used in chemistry to analyze electronic structures and molecular properties. Computational chemistry, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), offers valuable tools to support and complement experimen...
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| Format: | Article |
| Language: | English |
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Sociedade Brasileira de Química
2025-08-01
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| Series: | Química Nova |
| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000800306&lng=pt&tlng=pt |
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| _version_ | 1849339230525849600 |
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| author | Vania Martins Ramos Bruno Campana Severino Ana Paula de Lima Batista |
| author_facet | Vania Martins Ramos Bruno Campana Severino Ana Paula de Lima Batista |
| author_sort | Vania Martins Ramos |
| collection | DOAJ |
| description | Ultraviolet-visible (UV-Vis) absorption spectroscopy is widely used in chemistry to analyze electronic structures and molecular properties. Computational chemistry, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), offers valuable tools to support and complement experimental studies. This study evaluates various functionals and basis sets to describe the ground-state geometry and UV-Vis spectra of trans-azobenzene (trans-AB) and 3-ferrocenyl-trans-azobenzene (3-FCAB). The results indicate that M06-L/def2-TZVP describes trans-AB, while ωB97X-D3(BJ) is more suitable for the ground-state properties of 3-FCAB, with O3LYP performing best for excited-state properties. The Pauling point concept emerges as a guiding principle, highlighting the balance between computational cost and accuracy. Our findings suggest that gas-phase optimized geometries can yield accurate TD-DFT spectra, avoiding unnecessary complexity from solvation effects. The study reinforces systemand property-dependent nature of DFT, emphasizing the need for testing different density functionals. It provides a guide and recommends functionals as starting points for treating similar organic and coordination compounds. |
| format | Article |
| id | doaj-art-e24141cf1ace4ebd8eb1577d090b0c0c |
| institution | Kabale University |
| issn | 1678-7064 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj-art-e24141cf1ace4ebd8eb1577d090b0c0c2025-08-20T03:44:10ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642025-08-0148810.21577/0100-4042.20250179ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃOVania Martins Ramoshttps://orcid.org/0000-0002-9675-6106Bruno Campana SeverinoAna Paula de Lima BatistaUltraviolet-visible (UV-Vis) absorption spectroscopy is widely used in chemistry to analyze electronic structures and molecular properties. Computational chemistry, particularly density functional theory (DFT) and time-dependent DFT (TD-DFT), offers valuable tools to support and complement experimental studies. This study evaluates various functionals and basis sets to describe the ground-state geometry and UV-Vis spectra of trans-azobenzene (trans-AB) and 3-ferrocenyl-trans-azobenzene (3-FCAB). The results indicate that M06-L/def2-TZVP describes trans-AB, while ωB97X-D3(BJ) is more suitable for the ground-state properties of 3-FCAB, with O3LYP performing best for excited-state properties. The Pauling point concept emerges as a guiding principle, highlighting the balance between computational cost and accuracy. Our findings suggest that gas-phase optimized geometries can yield accurate TD-DFT spectra, avoiding unnecessary complexity from solvation effects. The study reinforces systemand property-dependent nature of DFT, emphasizing the need for testing different density functionals. It provides a guide and recommends functionals as starting points for treating similar organic and coordination compounds.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000800306&lng=pt&tlng=pt |
| spellingShingle | Vania Martins Ramos Bruno Campana Severino Ana Paula de Lima Batista ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO Química Nova |
| title | ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO |
| title_full | ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO |
| title_fullStr | ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO |
| title_full_unstemmed | ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO |
| title_short | ABORDAGENS DFT PARA ESPECTROS DE ABSORÇÃO UV-VIS: EXPLORANDO SEMELHANÇAS E DIFERENÇAS EM COMPOSTOS ORGÂNICO E DE COORDENAÇÃO |
| title_sort | abordagens dft para espectros de absorcao uv vis explorando semelhancas e diferencas em compostos organico e de coordenacao |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000800306&lng=pt&tlng=pt |
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