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Computational Modeling of Selected Photoactivated Processes

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New Directions in the Modeling of Organometallic Reactions

Part of the book series: Topics in Organometallic Chemistry ((TOPORGAN,volume 67))

Abstract

Photoactivated processes play an increasingly important role in chemistry. Their widespread use is still relatively recent, and the application of computational methods to the treatment of the large systems usually involved in experimentally relevant systems is even more recent. The application of TD-DFT calculations for the photoactivation step and of conventional DFT calculations for selected regions of the potential energy surface has been demonstrated as a powerful tool for mechanistic understanding. This contribution presents four representative examples of this application, highlighting the successes and the struggles of this type of treatments.

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Abbreviations

CASPT2:

Complete active space second-order perturbation theory

CASSCF:

Complete active space self-consistent field

DFT:

Density functional theory

LMCT:

Ligand-to-metal charge transfer

MECP:

Minimum energy crossing point

MLCT:

Metal-to-ligand charge transfer

MM:

Molecular mechanics

OIRE:

Oxidatively induced reductive elimination

ONIOM:

Own N-layered integrated molecular orbital and molecular mechanics

OSS:

Open-shell singlet

PET:

Photoinduced electron transfer

QM:

Quantum mechanics

SET:

Single electron transfer

SMD:

Solvation model based on density

TD-DFT:

Time-dependent density functional theory

UFF:

Universal force field

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Authors and Affiliations

  1. Institute of Chemical Research of Catalonia (ICIQ), Tarragona, Catalonia, Spain

    Adiran de Aguirre, Victor M. Fernandez-Alvarez & Feliu Maseras

Authors
  1. Adiran de Aguirre
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  2. Victor M. Fernandez-Alvarez
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  3. Feliu Maseras
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Corresponding author

Correspondence to Feliu Maseras .

Editor information

Editors and Affiliations

  1. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Agustí Lledós

  2. Departament de Química, Universitat Autònoma de Barcelona, Cerdanyola del Vallès, Barcelona, Spain

    Gregori Ujaque

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de Aguirre, A., Fernandez-Alvarez, V.M., Maseras, F. (2020). Computational Modeling of Selected Photoactivated Processes. In: Lledós, A., Ujaque, G. (eds) New Directions in the Modeling of Organometallic Reactions. Topics in Organometallic Chemistry, vol 67. Springer, Cham. https://doi.org/10.1007/3418_2020_50

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