Photoelectron spectroscopic and computational study of the PtMgH3,5− cluster anions

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dc.contributor.authorZhang, Xinxing
dc.contributor.authorGanteför, Gerd
dc.contributor.authorAlexandrova, Anastassia N.
dc.contributor.authorBowen, Kit
dc.date.accessioned2016-09-22T14:26:07Z
dc.date.available2016-09-22T14:26:07Z
dc.date.issued2016eng
dc.description.abstractThe two cluster anions, PtMgH3− and PtMgH5−, were studied by photoelectron spectroscopy and theoretical calculations. Experimentally-determined electron affinity (EA) and vertical detachment energy (VDE) values were compared with those predicted by our computations; excellent agreement was found. The calculated structures of PtMgH3− and PtMgH3 both exhibit η2-bonded H2 moieties. Activation of these H2 moieties is implied by the elongation of their bond lengths relative to the bond length of free H2. The calculated structures of PtMgH5− and PtMgH5 both exhibit all-hydrogen, five-member, σ-aromatic rings. These attributes are responsible for this anion's special stability.eng
dc.description.versionpublishedeng
dc.identifier.doi10.1039/C6CP03243Eeng
dc.identifier.ppn477346855
dc.identifier.urihttps://kops.uni-konstanz.de/handle/123456789/35386
dc.language.isoengeng
dc.rightsterms-of-use
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dc.subject.ddc530eng
dc.titlePhotoelectron spectroscopic and computational study of the PtMgH<sub>3,5</sub>− cluster anionseng
dc.typeJOURNAL_ARTICLEeng
dspace.entity.typePublication
kops.citation.bibtex
@article{Zhang2016Photo-35386,
  year={2016},
  doi={10.1039/C6CP03243E},
  title={Photoelectron spectroscopic and computational study of the PtMgH<sub>3,5</sub>− cluster anions},
  number={28},
  volume={18},
  issn={1463-9076},
  journal={Physical Chemistry Chemical Physics},
  pages={19345--19349},
  author={Zhang, Xinxing and Ganteför, Gerd and Alexandrova, Anastassia N. and Bowen, Kit}
}
kops.citation.iso690ZHANG, Xinxing, Gerd GANTEFÖR, Anastassia N. ALEXANDROVA, Kit BOWEN, 2016. Photoelectron spectroscopic and computational study of the PtMgH3,5− cluster anions. In: Physical Chemistry Chemical Physics. 2016, 18(28), pp. 19345-19349. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/C6CP03243Edeu
kops.citation.iso690ZHANG, Xinxing, Gerd GANTEFÖR, Anastassia N. ALEXANDROVA, Kit BOWEN, 2016. Photoelectron spectroscopic and computational study of the PtMgH3,5− cluster anions. In: Physical Chemistry Chemical Physics. 2016, 18(28), pp. 19345-19349. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/C6CP03243Eeng
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    <dcterms:abstract xml:lang="eng">The two cluster anions, PtMgH&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; and PtMgH&lt;sub&gt;5&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt;, were studied by photoelectron spectroscopy and theoretical calculations. Experimentally-determined electron affinity (EA) and vertical detachment energy (VDE) values were compared with those predicted by our computations; excellent agreement was found. The calculated structures of PtMgH&lt;sub&gt;3&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; and PtMgH&lt;sub&gt;3&lt;/sub&gt; both exhibit η&lt;sub&gt;2&lt;/sub&gt;-bonded H&lt;sub&gt;2&lt;/sub&gt; moieties. Activation of these H&lt;sub&gt;2&lt;/sub&gt; moieties is implied by the elongation of their bond lengths relative to the bond length of free H&lt;sub&gt;2&lt;/sub&gt;. The calculated structures of PtMgH&lt;sub&gt;5&lt;/sub&gt;&lt;sup&gt;−&lt;/sup&gt; and PtMgH&lt;sub&gt;5&lt;/sub&gt; both exhibit all-hydrogen, five-member, σ-aromatic rings. These attributes are responsible for this anion's special stability.</dcterms:abstract>
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kops.sourcefieldPhysical Chemistry Chemical Physics. 2016, <b>18</b>(28), pp. 19345-19349. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/C6CP03243Edeu
kops.sourcefield.plainPhysical Chemistry Chemical Physics. 2016, 18(28), pp. 19345-19349. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/C6CP03243Edeu
kops.sourcefield.plainPhysical Chemistry Chemical Physics. 2016, 18(28), pp. 19345-19349. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/C6CP03243Eeng
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source.periodicalTitlePhysical Chemistry Chemical Physicseng

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