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