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Abstract:

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.

Registro:

Documento: Artículo
Título:Solvent triggered change of the electron excitation route of KI in supercritical NH3
Autor:Sciaini, G.; Marceca, E.; Fernández-Prini, R.
Filiación:INQUIMAE/DQIAQF, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Argentina
UAQ, Comisión Nacional de Energía Atómica, Argentina
Palabras clave:Alkali metals; Charge transfer; Electronic structure; Halogen compounds; Molecular dynamics; Solvents; Contact ion pairs (CIP); Ion pairs; Photoexcitation; Solvent densities; Ammonia
Año:2006
Volumen:110
Número:18
Página de inicio:8921
Página de fin:8923
DOI: http://dx.doi.org/10.1021/jp061110g
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v110_n18_p8921_Sciaini

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Citas:

---------- APA ----------
Sciaini, G., Marceca, E. & Fernández-Prini, R. (2006) . Solvent triggered change of the electron excitation route of KI in supercritical NH3. Journal of Physical Chemistry B, 110(18), 8921-8923.
http://dx.doi.org/10.1021/jp061110g
---------- CHICAGO ----------
Sciaini, G., Marceca, E., Fernández-Prini, R. "Solvent triggered change of the electron excitation route of KI in supercritical NH3" . Journal of Physical Chemistry B 110, no. 18 (2006) : 8921-8923.
http://dx.doi.org/10.1021/jp061110g
---------- MLA ----------
Sciaini, G., Marceca, E., Fernández-Prini, R. "Solvent triggered change of the electron excitation route of KI in supercritical NH3" . Journal of Physical Chemistry B, vol. 110, no. 18, 2006, pp. 8921-8923.
http://dx.doi.org/10.1021/jp061110g
---------- VANCOUVER ----------
Sciaini, G., Marceca, E., Fernández-Prini, R. Solvent triggered change of the electron excitation route of KI in supercritical NH3. J Phys Chem B. 2006;110(18):8921-8923.
http://dx.doi.org/10.1021/jp061110g