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Absorption Spectra of 4‐Nitrophenolate Ions Measured in Vacuo and in Solution |
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| Authors: | Maj‐Britt Suhr Kirketerp Michael Åxman Petersen Dr. Marius Wanko Dr. Leonardo Andres Espinosa Leal Henning Zettergren Dr. Françisco M. Raymo Prof. Angel Rubio Prof. Mogens Brøndsted Nielsen Prof. Steen Brøndsted Nielsen Prof. |
| Affiliation: | 1. Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK‐8000 Aarhus C (Denmark), Fax: (+45)?8612?0740;2. Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK‐2100 Copenhagen ? (Denmark), Fax: (+45)?3532?0212;3. NanoBio Spectroscopy Group and ETSF Centre for Scientific Development, Centro Mixto CSIC‐UPV/EHU “Fisica de Materiales”, University of the Basque Country, UPV/EHU Centro Joxe Mari Korta, Avenida de Tolosa, 72, E‐20018 Donostia‐San Sebastian (Spain), Fax: (+34)?943018390;4. Department of Chemistry, University of Miami, 1301 Memorial Drive, Florida, 33146‐0431 (USA) |
| Abstract: | From blue to red: While four π‐conjugated nitrophenolates absorb within a relatively narrow region in solution, they cover the entire visible spectrum when isolated in vacuo (see picture). The work combines gas‐ and solution‐phase spectroscopy and provides the first benchmark of theoretical excitation energies for nitrophenolates.  |
| Keywords: | charge‐transfer density functional calculations gas‐phase spectroscopy nitrophenolates solvent effects |