Structural and optical properties of the Ag n -tyrosine complexes ( n = 3-12): a density functional theory study.

Autor: Balan JL; División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán 86690, Tabasco, México., Morato-Márquez JA; División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán 86690, Tabasco, México.; Tecnológico Nacional de México, Instituto Tecnológico de Villahermosa, Departamento de Ciencias de la Tierra, Villahermosa, 86010, Tabasco, México., Torres-Torres JG; División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán 86690, Tabasco, México., Cabellos JL; Universidad Politécnica de Tapachula, Coordinación de Investigación y Desarrollo Tecnológico, Tapachula 30830, Chiapas, México., Ortiz-Chi F; CONAHCYT-División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán 86690, Tabasco, México.
Jazyk: angličtina
Zdroj: Royal Society open science [R Soc Open Sci] 2023 Dec 13; Vol. 10 (12), pp. 230908. Date of Electronic Publication: 2023 Dec 13 (Print Publication: 2023).
DOI: 10.1098/rsos.230908
Abstrakt: We study the optical properties of Ag n ( n = 3-12) neutral clusters and their coordination with a tyrosine (Tyr) molecule. A global search strategy coupled with density functional theory (DFT) computations explored the potential energy surface. Adsorption energy calculations predicted that Tyr coordination stabilizes the metal clusters, favouring the Ag n -Tyr complexes with an even number of silver atoms. For the Ag n low-lying isomers, the general shape and the major transitions of the calculated time dependent-DFT (TD-DFT) absorption spectra align with those of previous reports measured in an argon environment. We use the analysis of non-covalent interactions to identify the specific interactions between each silver cluster and functional groups of Tyr. The TD-DFT absorption spectra for the Ag n -Tyr complexes showed that Tyr significantly modifies the optical properties of the coordinated silver clusters and affects the smaller systems to a greater extent. The optical absorption results of the bare Ag n clusters and the Ag n -Tyr complexes are compared and discussed in detail.
Competing Interests: We declare we have no competing interests.
(© 2023 The Authors.)
Databáze: MEDLINE
Externí odkaz: