Electronic structure and molecular properties of [Re6-x Os (x) Se8Cl6]((4-x)-) (x=0-3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects

Alvarado-Soto, L; ramirez tagle

Abstract

Relativistic time-dependent density functional (TDDFT) calculations including spin-orbit interactions via the zero order regular approximation (ZORA) and solvent effects are carried out on the [Re6-x Os (x) Se8Cl6]((4-x)-) (x = 0-3) cluster. These calculations indicate that the lowest energy electronic transitions of the MMCT and LMCT type are similar to those observed in strongly luminescent 24-electron hexanuclear rhenium chalcogenide clusters [Re6Se8Cl6](4-). Thus our calculations predict that [Re6-x Os (x) Se8Cl6]((4-x)-) (x = 0-3) clusters could be luminescent.

Más información

Título según WOS: Electronic structure and molecular properties of [Re6-x Os (x) Se8Cl6]((4-x)-) (x=0-3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects
Título según SCOPUS: Electronic structure and molecular properties of [Re6-x Os x Se8Cl6](4-x)- (x = 0-3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects
Título de la Revista: JOURNAL OF STRUCTURAL CHEMISTRY
Volumen: 55
Número: 2
Editorial: PLEIADES PUBLISHING INC
Fecha de publicación: 2014
Página de inicio: 363
Página final: 367
Idioma: English
DOI:

10.1134/S0022476614020267

Notas: ISI, SCOPUS