SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES

Relativistic time-dependent density functional (TDDFT) calculations including spin orbit interactions via the zero order regular approximation (ZORA) and solvent effects using the COSMO model were carried out on the [Re6Q8(NCS)6]4- , (Q = S, Se, Te) clusters. These calculations indicate that the low...

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Autores principales:	Ramírez-Tagle,Rodrigo, Alvarado-Soto,Leonor, Hernández-Acevedo,Lucia, Arratia-Pérez,Ramiro
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2010
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100010
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spelling	oai:scielo:S0717-970720100001000102010-04-29SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICESRamírez-Tagle,RodrigoAlvarado-Soto,LeonorHernández-Acevedo,LuciaArratia-Pérez,RamiroRelativistic time-dependent density functional (TDDFT) calculations including spin orbit interactions via the zero order regular approximation (ZORA) and solvent effects using the COSMO model were carried out on the [Re6Q8(NCS)6]4- , (Q = S, Se, Te) clusters. These calculations indicate that the lowest energy allowed electronic transitions are characterized by being of LMCT type. The calculated absorption maximum tends to shift to longer wavelengths as the face-capping chalcogenide ligand becomes heavier. Thus our calculations predict that the [Re6Te8(NCS)6]4- cluster might be also luminescent. Due to the unusual properties exhibited by these and other isoelectronic and isostructural hexarhenium (III) chalcogenide clusters, hexamolybdenum halide clusters and hexatungsten halide clusters, we propose here the design of nanodevices, such as, molecular sensors and molecular nanocells for molecular electronics.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.55 n.1 20102010-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100010en10.4067/S0717-97072010000100010
institution	Scielo Chile
collection	Scielo Chile
language	English
description	Relativistic time-dependent density functional (TDDFT) calculations including spin orbit interactions via the zero order regular approximation (ZORA) and solvent effects using the COSMO model were carried out on the [Re6Q8(NCS)6]4- , (Q = S, Se, Te) clusters. These calculations indicate that the lowest energy allowed electronic transitions are characterized by being of LMCT type. The calculated absorption maximum tends to shift to longer wavelengths as the face-capping chalcogenide ligand becomes heavier. Thus our calculations predict that the [Re6Te8(NCS)6]4- cluster might be also luminescent. Due to the unusual properties exhibited by these and other isoelectronic and isostructural hexarhenium (III) chalcogenide clusters, hexamolybdenum halide clusters and hexatungsten halide clusters, we propose here the design of nanodevices, such as, molecular sensors and molecular nanocells for molecular electronics.
author	Ramírez-Tagle,Rodrigo Alvarado-Soto,Leonor Hernández-Acevedo,Lucia Arratia-Pérez,Ramiro
spellingShingle	Ramírez-Tagle,Rodrigo Alvarado-Soto,Leonor Hernández-Acevedo,Lucia Arratia-Pérez,Ramiro SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
author_facet	Ramírez-Tagle,Rodrigo Alvarado-Soto,Leonor Hernández-Acevedo,Lucia Arratia-Pérez,Ramiro
author_sort	Ramírez-Tagle,Rodrigo
title	SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
title_short	SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
title_full	SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
title_fullStr	SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
title_full_unstemmed	SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES
title_sort	spin-orbit and solvent effects in the luminescent [re6q8(ncs)6]4-, q=s, se, te clusters: molecular sensors and molecular devices
publisher	Sociedad Chilena de Química
publishDate	2010
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072010000100010
work_keys_str_mv	AT ramireztaglerodrigo spinorbitandsolventeffectsintheluminescentre6q8ncs64qsseteclustersmolecularsensorsandmoleculardevices AT alvaradosotoleonor spinorbitandsolventeffectsintheluminescentre6q8ncs64qsseteclustersmolecularsensorsandmoleculardevices AT hernandezacevedolucia spinorbitandsolventeffectsintheluminescentre6q8ncs64qsseteclustersmolecularsensorsandmoleculardevices AT arratiaperezramiro spinorbitandsolventeffectsintheluminescentre6q8ncs64qsseteclustersmolecularsensorsandmoleculardevices
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SPIN-ORBIT AND SOLVENT EFFECTS IN THE LUMINESCENT [Re6Q8(NCS)6]4-, Q=S, Se, Te CLUSTERS: MOLECULAR SENSORS AND MOLECULAR DEVICES

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