Activation of D2 by Neodymium Cation (Nd+): Bond Energy of NdH+ and Mechanistic Insights through Experimental and Theoretical Studies
| Autor: | P. B. Armentrout, Maryam Ghiassee |
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| Rok vydání: | 2021 |
| Předmět: |
Lanthanide
010304 chemical physics Chemistry Bond strength Hydride 010402 general chemistry 01 natural sciences Endothermic process Bond-dissociation energy 0104 chemical sciences 0103 physical sciences Thermochemistry Physical chemistry Reactivity (chemistry) Physical and Theoretical Chemistry Bond energy |
| Zdroj: | The Journal of Physical Chemistry A. 125:2999-3008 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.1c01766 |
| Popis: | The kinetic-energy-dependent cross section for the reaction of Nd+ with D2 was studied by using a guided ion beam tandem mass spectrometer. The formation of NdD+ is endothermic, and analysis of the reaction cross section gave an NdH+ 0 K bond dissociation energy (BDE) of 1.99 ± 0.06 eV. Theoretical calculations for the NdH+ BDE were performed for comparison with the experimental thermochemistry and generally gave accurate results. Additionally, relaxed potential energy surfaces for NdH2+ were performed, and no strongly bound dihydride intermediate was located. The Nd+ + D2 reactivity and BDE of NdH+ are compared with analogous results for the lanthanide cations La+, Ce+, Pr+, Sm+, Gd+, and Lu+ to establish periodic trends and insight into the role of the electronic configurations on this reactivity and the lanthanide hydride cation bond strengths. |
| Databáze: | OpenAIRE |
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