We present a new formula and implementation for a descriptor enabling quantification of the electron-hole distance associated with a charge transfer of an optical transition, on the basis of the knowledge of the densities of the electronic ground and excited states. This index is able to define a charge-transfer length even for systems that would be otherwise difficult to treat, like symmetric molecules, while maintaining a very low computational cost and the possibility to be coupled to any method providing ground and excited state electron densities. After a benchmark of its performance on a series of push-pull molecules, the index has been applied to a set of large symmetric luminophores, the so-called "butterfly molecules", showing promising applications in optoelectronics, to highlight its potential use in the design of new compounds.

General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules / Huet, L.; Perfetto, A.; Muniz Miranda, F.; Campetella, M.; Adamo, C.; Ciofini, I.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 16:7(2020), pp. 4543-4553. [10.1021/acs.jctc.0c00296]

General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules

Muniz Miranda F.
;
2020-01-01

Abstract

We present a new formula and implementation for a descriptor enabling quantification of the electron-hole distance associated with a charge transfer of an optical transition, on the basis of the knowledge of the densities of the electronic ground and excited states. This index is able to define a charge-transfer length even for systems that would be otherwise difficult to treat, like symmetric molecules, while maintaining a very low computational cost and the possibility to be coupled to any method providing ground and excited state electron densities. After a benchmark of its performance on a series of push-pull molecules, the index has been applied to a set of large symmetric luminophores, the so-called "butterfly molecules", showing promising applications in optoelectronics, to highlight its potential use in the design of new compounds.
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General Density-Based Index to Analyze Charge Transfer Phenomena: From Models to Butterfly Molecules / Huet, L.; Perfetto, A.; Muniz Miranda, F.; Campetella, M.; Adamo, C.; Ciofini, I.. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 16:7(2020), pp. 4543-4553. [10.1021/acs.jctc.0c00296]
Huet, L.; Perfetto, A.; Muniz Miranda, F.; Campetella, M.; Adamo, C.; Ciofini, I.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1258616
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