Solvent triggered change of the electron excitation route of KI in supercritical NH3

The UV-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3 was studied combining classical molecular dynamics simulations with electronic structure calculations, and the results show that an abrupt change of the photoexcitation route of KI CIPs occurs at very low sol...

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Detalles Bibliográficos
Autores principales:	Sciaini, Alberto Germán, Marceca, Ernesto Jose, Fernandez Prini, Roberto
Publicado:	2006
Materias:	Alkali metals Charge transfer Electronic structure Halogen compounds Molecular dynamics Solvents Contact ion pairs (CIP) Ion pairs Photoexcitation Solvent densities Ammonia
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n18_p8921_Sciaini http://hdl.handle.net/20.500.12110/paper_15206106_v110_n18_p8921_Sciaini
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_15206106_v110_n18_p8921_Sciaini
record_format	dspace
spelling	paper:paper_15206106_v110_n18_p8921_Sciaini2023-06-08T16:18:55Z Solvent triggered change of the electron excitation route of KI in supercritical NH3 Sciaini, Alberto Germán Marceca, Ernesto Jose Fernandez Prini, Roberto Alkali metals Charge transfer Electronic structure Halogen compounds Molecular dynamics Solvents Contact ion pairs (CIP) Ion pairs Photoexcitation Solvent densities Ammonia The UV-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3 was studied combining classical molecular dynamics simulations with electronic structure calculations, and the results show that an abrupt change of the photoexcitation route of KI CIPs occurs at very low solvent densities. Few NH3 solvating molecules are required to hamper the well-known photoinduced intramolecular electron (e-) transfer observed in isolated ion pairs of alkali metal halides in the vapor drawing the e- to solvent cavities leading to a charge-transfer-to-solvent process. © 2006 American Chemical Society. Fil:Sciaini, G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Marceca, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Fernández-Prini, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n18_p8921_Sciaini http://hdl.handle.net/20.500.12110/paper_15206106_v110_n18_p8921_Sciaini
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Alkali metals Charge transfer Electronic structure Halogen compounds Molecular dynamics Solvents Contact ion pairs (CIP) Ion pairs Photoexcitation Solvent densities Ammonia
spellingShingle	Alkali metals Charge transfer Electronic structure Halogen compounds Molecular dynamics Solvents Contact ion pairs (CIP) Ion pairs Photoexcitation Solvent densities Ammonia Sciaini, Alberto Germán Marceca, Ernesto Jose Fernandez Prini, Roberto Solvent triggered change of the electron excitation route of KI in supercritical NH3
topic_facet	Alkali metals Charge transfer Electronic structure Halogen compounds Molecular dynamics Solvents Contact ion pairs (CIP) Ion pairs Photoexcitation Solvent densities Ammonia
description	The UV-spectroscopic behavior of KI contact ion pairs (CIPs) dissolved in supercritical NH3 was studied combining classical molecular dynamics simulations with electronic structure calculations, and the results show that an abrupt change of the photoexcitation route of KI CIPs occurs at very low solvent densities. Few NH3 solvating molecules are required to hamper the well-known photoinduced intramolecular electron (e-) transfer observed in isolated ion pairs of alkali metal halides in the vapor drawing the e- to solvent cavities leading to a charge-transfer-to-solvent process. © 2006 American Chemical Society.
author	Sciaini, Alberto Germán Marceca, Ernesto Jose Fernandez Prini, Roberto
author_facet	Sciaini, Alberto Germán Marceca, Ernesto Jose Fernandez Prini, Roberto
author_sort	Sciaini, Alberto Germán
title	Solvent triggered change of the electron excitation route of KI in supercritical NH3
title_short	Solvent triggered change of the electron excitation route of KI in supercritical NH3
title_full	Solvent triggered change of the electron excitation route of KI in supercritical NH3
title_fullStr	Solvent triggered change of the electron excitation route of KI in supercritical NH3
title_full_unstemmed	Solvent triggered change of the electron excitation route of KI in supercritical NH3
title_sort	solvent triggered change of the electron excitation route of ki in supercritical nh3
publishDate	2006
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n18_p8921_Sciaini http://hdl.handle.net/20.500.12110/paper_15206106_v110_n18_p8921_Sciaini
work_keys_str_mv	AT sciainialbertogerman solventtriggeredchangeoftheelectronexcitationrouteofkiinsupercriticalnh3 AT marcecaernestojose solventtriggeredchangeoftheelectronexcitationrouteofkiinsupercriticalnh3 AT fernandezpriniroberto solventtriggeredchangeoftheelectronexcitationrouteofkiinsupercriticalnh3
_version_	1768541909847900160

Solvent triggered change of the electron excitation route of KI in supercritical NH3

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