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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
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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| Summary: | 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. |
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| ISSN: | 1678-7064 |