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Refining the Interpretation of Near‐Infrared Band Shapes in a Polyynediyl Molecular Wire |
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| Authors: | Matthias Parthey Dr. Josef B. G. Gluyas Dr. Phil A. Schauer Dr. Dmitry S. Yufit Prof. Dr. Judith A. K. Howard Prof. Dr. Martin Kaupp Prof. Dr. Paul J. Low |
| Affiliation: | 1. Technische Universit?t Berlin, Institut für Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany);2. Durham University, Department of Chemistry, Science Site, South Road, Durham, DH1 3LE (UK) |
| Abstract: | |
| Keywords: | density functional calculations electron transfer mixed‐valent compounds NIR band shapes rotamer |