Articles producció científica> Química Física i Inorgànica

Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry

  • Identification data

    Identifier: imarina:5873729
    Authors:
    Sousa C, Alías M, Domingo A, de Graaf C
    Abstract:
    Investigation of the excited-state decay dynamics of transition-metal systems is a crucial step for the development of photoswitchable molecular based materials with applications in growing fields as energy conversion, data storage, or molecular devices. The photophysics of these systems is an entangled problem arising from the interplay of electronic and geometrical rearrangements that take place on a short time scale. Several factors play a role in the process: various electronic states of different spin and chemical character are involved, the system undergoes important structural variations and several nonradiative processes can occur. Computational chemistry is a useful tool to get insight into the microscopic description of the photophysics of these materials, since it provides unique information about the character of the electronic spin states involved, the energetics and time evolution of the system. In this review article, we present an overview of the state of the art methodologies available to address the several aspects that have to be incorporated to properly describe the deactivation of excited states in transition-metal complexes. The most recent developments in theoretical methods are discussed and illustrated with examples.© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
  • Others:

    Author, as appears in the article.: Sousa C, Alías M, Domingo A, de Graaf C
    Department: Química Física i Inorgànica
    URV's Author/s: De Graaf, Cornelis
    Keywords: X-ray-absorption Transition-metal complexes Td-dft Spin crossover Quantum dynamics Quantum chemistry Photochemistry Nonlinear-optical properties Induced spin-crossover Excited-state dynamics Electronic spectroscopy Density-functional theory Coordination-compounds Ab-initio 2nd-order perturbation-theory
    Abstract: Investigation of the excited-state decay dynamics of transition-metal systems is a crucial step for the development of photoswitchable molecular based materials with applications in growing fields as energy conversion, data storage, or molecular devices. The photophysics of these systems is an entangled problem arising from the interplay of electronic and geometrical rearrangements that take place on a short time scale. Several factors play a role in the process: various electronic states of different spin and chemical character are involved, the system undergoes important structural variations and several nonradiative processes can occur. Computational chemistry is a useful tool to get insight into the microscopic description of the photophysics of these materials, since it provides unique information about the character of the electronic spin states involved, the energetics and time evolution of the system. In this review article, we present an overview of the state of the art methodologies available to address the several aspects that have to be incorporated to properly describe the deactivation of excited states in transition-metal complexes. The most recent developments in theoretical methods are discussed and illustrated with examples.© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
    Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    ISSN: 15213765
    Author's mail: coen.degraaf@urv.cat
    Author identifier: 0000-0001-8114-6658
    Record's date: 2023-07-31
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201801990
    Papper original source: Chemistry-A European Journal. 25 (5): 1152-1164
    APA: Sousa C, Alías M, Domingo A, de Graaf C (2019). Deactivation of Excited States in Transition-Metal Complexes: Insight from Computational Chemistry. Chemistry-A European Journal, 25(5), 1152-1164. DOI: 10.1002/chem.201801990
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Article's DOI: 10.1002/chem.201801990
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2019
    Publication Type: Journal Publications
  • Keywords:

    Catalysis,Chemistry,Chemistry (Miscellaneous),Chemistry, Multidisciplinary,Organic Chemistry
    X-ray-absorption
    Transition-metal complexes
    Td-dft
    Spin crossover
    Quantum dynamics
    Quantum chemistry
    Photochemistry
    Nonlinear-optical properties
    Induced spin-crossover
    Excited-state dynamics
    Electronic spectroscopy
    Density-functional theory
    Coordination-compounds
    Ab-initio
    2nd-order perturbation-theory
    Química
    Organic chemistry
    Medicina i
    Materiais
    Interdisciplinar
    General medicine
    General chemistry
    Farmacia
    Engenharias iii
    Engenharias ii
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências agrárias i
    Chemistry, multidisciplinary
    Chemistry (miscellaneous)
    Chemistry (all)
    Chemistry
    Catalysis
    Biotecnología
    Biodiversidade
    Astronomia / física
  • Documents:

  • Cerca a google

    Search to google scholar