Volume 135, 2007

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

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.

Supplementary files

Article information

Article type
Paper
Submitted
10 May 2006
Accepted
18 Jul 2006
First published
18 Oct 2006

Faraday Discuss., 2007,135, 217-235

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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