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Chemistry. 2013 Jul 22;19(30):9780-4. doi: 10.1002/chem.201301747. Epub 2013 Jun 12.

Refining the interpretation of near-infrared band shapes in a polyynediyl molecular wire.

Author information

1
Technische Universität Berlin, Institut für Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin, Germany.

Abstract

Spinning to improve (band) shape: A blend of theoretical and experimental work demonstrates that the rotational conformation of mixed-valence complexes influences the low-energy (NIR) transitions in such molecules. Interpretations of the NIR band shapes are presented.

KEYWORDS:

NIR band shapes; density functional calculations; electron transfer; mixed-valent compounds; rotamer

PMID:
23852956
DOI:
10.1002/chem.201301747

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