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Gruhn NE, da Silva Filho DA, Bill TG, et al. The vibrational reorganization energy in pentacene: molecular influences on charge transport. J Am Chem Soc. 2002;124(27):7918-9doi: 10.1021/ja0175892.
Gruhn, N. E., da Silva Filho, D. A., Bill, T. G., Malagoli, M., Coropceanu, V., Kahn, A., & Brédas, J. L. (2002). The vibrational reorganization energy in pentacene: molecular influences on charge transport. Journal of the American Chemical Society, 124(27), 7918-9. https://doi.org/10.1021/ja0175892
Gruhn, Nadine E, et al. "The vibrational reorganization energy in pentacene: molecular influences on charge transport." Journal of the American Chemical Society vol. 124,27 (2002): 7918-9. doi: https://doi.org/10.1021/ja0175892
Gruhn NE, da Silva Filho DA, Bill TG, Malagoli M, Coropceanu V, Kahn A, Brédas JL. The vibrational reorganization energy in pentacene: molecular influences on charge transport. J Am Chem Soc. 2002 Jul 10;124(27):7918-9. doi: 10.1021/ja0175892. PMID: 12095333.
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J Am Chem Soc. 2002 Jul 10;124(27):7918-9. doi: 10.1021/ja0175892.

The vibrational reorganization energy in pentacene: molecular influences on charge transport.

Journal of the American Chemical Society

Nadine E Gruhn, Demetrio A da Silva Filho, Tonja G Bill, Massimo Malagoli, Veaceslav Coropceanu, Antoine Kahn, Jean-Luc Brédas

Affiliations

  1. Department of Chemistry, The University of Arizona, Tucson, Arizona 85721, USA.

PMID: 12095333 DOI: 10.1021/ja0175892

Abstract

The reorganization energy in pentacene is reported on the basis of a joint experimental and theoretical study of pentacene ionization using high-resolution gas-phase photoelectron spectroscopy, semiempirical intermediate neglect of differential overlap calculations, and first-principles correlated quantum-mechanical calculations at MP2 and density functional theory levels. The reorganization energy upon positive ionization of pentacene is determined both experimentally and theoretically to be remarkably low. This is one key element that allows one to rationalize the extremely high hole mobilities recently measured in pentacene single crystals.

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