Autor según el artículo: Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN, Chen W

Departamento: Química Física i Inorgànica

Autor/es de la URV: De Graaf, Cornelis / Reguero de la Poza, Maria del Mar

Palabras clave: Complexes Angiogenesis

Resumen: Copper cysteamine (Cu-Cy) is a new type of photosensitizer, which can be activated not only by ultraviolet light, but also by X-rays, microwaves and ultrasound to generate reactive oxygen species for treating cancer and infection diseases. Moreover, copper cysteamine has a strong luminescence, which can be used for both therapeutics and imaging. In addition, it can also be used for solid state lighting, radiation detection and sensing. However, its electronic structures, and particularly its excited states, are not yet clear. Here, we present a computational study aiming to determine the nature of the excited states involved in the photophysical processes that lead to the luminescence of this compound. This study has been conducted using density functional theory (DFT), using both hybrid functionals and time-dependent DFT. It is found that both absorption and emission involve the replacement of an electron among the 3d and 4s orbitals of one or the other of the two types of Cu atoms found in the system. Our computed results compared well with the experimental absorption and emission results. These results are very helpful for the understanding of the experimental observations.

Áreas temáticas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 14639076

Direcció de correo del autor: coen.degraaf@urv.cat mar.reguero@urv.cat

Identificador del autor: 0000-0001-8114-6658 0000-0001-9668-8265

Fecha de alta del registro: 2023-02-22

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2019/cp/c9cp04392f

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 21 (37): 21084-21093

Referencia de l'ítem segons les normes APA: Alias M, Alkhaldi ND, Reguero M, Ma L, Zhang J, de Graaf C, Huda MN, Chen W (2019). Theoretical studies on the energy structures and optical properties of copper cysteamine - a novel sensitizer. Physical Chemistry Chemical Physics, 21(37), 21084-21093. DOI: 10.1039/c9cp04392f

DOI del artículo: 10.1039/c9cp04392f

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2019

Tipo de publicación: Journal Publications