Autor según el artículo: Sousa C, Alías M, Domingo A, de Graaf C
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis
Palabras clave: 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
Resumen: 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.
Áreas temáticas: 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
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 15213765
Direcció de correo del autor: coen.degraaf@urv.cat
Identificador del autor: 0000-0001-8114-6658
Fecha de alta del registro: 2023-07-31
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201801990
Referencia al articulo segun fuente origial: Chemistry-A European Journal. 25 (5): 1152-1164
Referencia de l'ítem segons les normes 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
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1002/chem.201801990
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2019
Tipo de publicación: Journal Publications