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Volume 135, 2007
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On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA

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Abstract

High-resolution X-ray diffraction experiments and state-of-the-art density functional theory calculations have been performed. The validity of the atoms-in-molecules approach is tested for the neutral–ionic transition of TTF-CA which involves a transfer of less than one electron between the donor and acceptor molecules. Foremost, crystallographical data have been reassessed along the temperature-induced neutral–ionic phase transition undergone by this charge transfer complex. Based on accurate X-ray structures at 105 and 15 K, topological analysis of both DFT and the experimental multipolar electron densities allowed detailed characterization of intra- and interstack intermolecular interactions. Direct quantification of the intermolecular charge transfer and the dipole moment are discussed.

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Article information


Submitted
10 May 2006
Accepted
18 Jul 2006
First published
18 Oct 2006

Faraday Discuss., 2007,135, 217-235
Article type
Paper

On the accurate estimation of intermolecular interactions and charge transfer: the case of TTF-CA

P. García, S. Dahaoui, C. Katan, M. Souhassou and C. Lecomte, Faraday Discuss., 2007, 135, 217
DOI: 10.1039/B606642A

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