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A Qualitative Index of Spatial Extent in Charge-Transfer Excitations
Abstract
With the aim of defining the spatial extent associated to an electronic transition, of particular relevance in the case of charge-transfer (CT) excitations, a new index, evaluated only from the computed density for the ground and excited state, is here derived and tested on a family of molecules that can be considered as prototypes of push-pull chromophores.The index (DCT) allows to define the spatial extent associated to a given transition as well as the associated fraction of electron transferred. By definition of centroids of charges associated to the density increase and depletion zones upon excitation, a qualitative and easy to visualize measure of the spatial extent of the donor and the acceptor moieties within a given molecular system is also given. Finally, an index (t) allowing to define the presence eventually pathologic CT transitions for time-dependent density functional theory treatment in conjunction with standard generalized gradient approximation or hybrid functional, that is through space CT, is disclosed.
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Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
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Muñoz-García, A. B., Benesperi, I., Boschloo, G., Concepcion, J. J., Delcamp, J. H., Gibson, E. A., Meyer, G. J., Pavone, M., Pettersson, H., Hagfeldt, A., et al. (2021) · Chemical Society Reviews · doi:10.1039/d0cs01336f · Cited by 544
Improta, R., Santoro, F., & Blancafort, L. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00444 · Cited by 499
Qian, Y., Han, Y., Zhang, X., Yang, G., Zhang, G., & Jiang, H.-L. (2023) · Nature Communications · doi:10.1038/s41467-023-38884-w · Cited by 448
Dye chemistry with time-dependent density functional theory
Laurent, A. D., Adamo, C., & Jacquemin, D. (2014) · Phys. Chem. Chem. Phys. · doi:10.1039/c3cp55336a · Cited by 398
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Metadata
- Authors
- Le Bahers, T., Adamo, C., & Ciofini, I.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-07-13
- Volume
- 7
- Issue
- 8
- Pages
- 2498-2506
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2332448962
- Cited by
- 1,181
- References
- 2
- FWCI
- 18.59
- Type
- journal article
- Language
- en
- Open access
- closed
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- Le Bahers, T., Adamo, C., & Ciofini, I. (2011). A Qualitative Index of Spatial Extent in Charge-Transfer Excitations. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct200308m
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