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|a 10.1002/jcc.70219
|2 doi
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|a pubmed25n1558.xml
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|a eng
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| 100 |
1 |
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|a Li, Yahui
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Ng7Be2B5 +
|b Binding of Noble Gas Through Both Cationic Beryllium and Anionic Boron Centers
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|c 2025
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|a Text
|b txt
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 05.09.2025
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a © 2025 Wiley Periodicals LLC.
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|a Quantum chemical calculations have been performed to investigate the structure, stability, and bonding in noble gas (Ng) bound Be2B5 + complexes. The present results show that Be2B5 +, a charge-separated [Be]2+[B5]3-[Be]2+ cluster, can employ both its cationic Be center and anionic B center to bind Ng atoms. It can bind a total of seven Ng atoms, resulting in the formation of a highly symmetric (NgBe)2Be2(NgB)5B5 + complex, having D5h point group. The thermochemical analyses reveal that the Ng-Be bonds are stronger than the Ng-B bonds. (NgBe)2Be2B5 + (Ng = Ar-Rn) complexes are stable against the dissociation of Ng atoms even at room temperature. But, (NgBe)2Be2B5 + (Ng = He and Ne) and (NgBe)2Be2(NgB)5B5 + (Ng = Ar-Rn) complexes are stable only at very low temperatures. Therefore, they can be suitable candidates for low-temperature matrix isolation. A thorough bonding analysis, through charge and energy decomposition methods, discloses that despite the Ng-B interaction being weaker than the Ng-Be interaction, the former bond is more covalent than the latter one. In fact, in the Ng-B bonds, both the orbital and electrostatic interactions are larger in magnitude than the Ng-Be bonds; however, significantly larger Pauli repulsion in the former bonds makes them weaker than the latter bonds. In both Ng-Be and Ng-B bonds, the covalent interaction originates from a strong Ng(pσ) → Be2B5 + σ donation, complemented by two weak Ng(pπ) → Be2B5 + π donations
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|a Journal Article
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| 700 |
1 |
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|a Liu, Yu-Qian
|e verfasserin
|4 aut
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| 700 |
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|a Ding, Chengxiang
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Saha, Ranajit
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Cui, Zhonghua
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pan, Sudip
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 46(2025), 23 vom: 05. Sept., Seite e70219
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:46
|g year:2025
|g number:23
|g day:05
|g month:09
|g pages:e70219
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| 856 |
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|u http://dx.doi.org/10.1002/jcc.70219
|3 Volltext
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