About: Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2)

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About: Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2) Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S1387380612002266
Description	The properties of neutral and monocationic complexes of iron with one and two water or carbonyl ligands (i.e. FeCO0/+, Fe(OH2)(0/+), (OC)Fe(OH2)(0/+), and (H2O)Fe(OH2)(0/+)) are studied by means of wave-function based ab initio theory. Not surprisingly, the addition of ligands to the metal center drastically changes the energetics of the cationic species, whereas the ligation of neutral iron has much smaller effects and the interaction is even repulsive for some neutral quintet states. As a consequence, the associated adiabatic and vertical transitions between the manifold of the neutral and monocationic species experience substantial changes with differences exceeding 1 eV in the ionization energies. The results are used to explain the results of earlier studies of (OC)Fe(OH2)(0/+). and (H2O)Fe(OH2)(0/+) by means of neutralization-reionization mass spectrometry. The properties of neutral and monocationic complexes of iron with one and two water or carbonyl ligands (i.e. FeCO0/+, Fe(OH2)(0/+), (OC)Fe(OH2)(0/+), and (H2O)Fe(OH2)(0/+)) are studied by means of wave-function based ab initio theory. Not surprisingly, the addition of ligands to the metal center drastically changes the energetics of the cationic species, whereas the ligation of neutral iron has much smaller effects and the interaction is even repulsive for some neutral quintet states. As a consequence, the associated adiabatic and vertical transitions between the manifold of the neutral and monocationic species experience substantial changes with differences exceeding 1 eV in the ionization energies. The results are used to explain the results of earlier studies of (OC)Fe(OH2)(0/+). and (H2O)Fe(OH2)(0/+) by means of neutralization-reionization mass spectrometry. (en)
Title	Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2) Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2) (en)
skos:prefLabel	Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2) Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2) (en)
skos:notation	RIV/61989592:15310/12:33142107!RIV13-MSM-15310___
http://linked.open...avai/predkladatel	Přírodovědecká fakulta
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GBP208/12/G016), P(GPP208/11/P463)
http://linked.open...iv/cisloPeriodika	DEC
http://linked.open...vai/riv/dodaniDat	2013
http://linked.open...aciTvurceVysledku	Otyepka, Michal Karlický, František
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	147049
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/12:33142107
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Redox transitions; Neutralization-reionization mass spectrometry; Microhydration; Iron carbonyl; Electron transfer (en)
http://linked.open.../riv/klicoveSlovo	Electron transfer Iron carbonyl Microhydration Neutralization-reionization mass spectrometry Redox transitions
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[29499826C1DC]
http://linked.open...i/riv/nazevZdroje	International Journal of Mass Spectrometry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Reaction Mechanisms of Iron Nanoparticles with Selected Pollutants Controlling structure and function of biomolecules at the molecular scale: theory meets experiment Regional Centre of Advanced Technologies and Materials Research team development of the Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	330
http://linked.open...iv/tvurceVysledku	Otyepka, Michal Karlický, František Schroeder, Detlef
http://linked.open...ain/vavai/riv/wos	000312745900013
issn	1387-3806
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.ijms.2012.07.004
http://localhost/t...ganizacniJednotka	15310
is http://linked.open...avai/riv/vysledek of	Ligand effects on single-electron transfer of isolated iron atoms in the gaseous complexes [(OC)(m)Fe(OH2)(n)](+) (m, n=0-2, m plus n=1, 2)

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