Boron-based Be2B5+/0/− alloy clusters: inverse sandwiches with pentagonal boron ring and reduction-induced structural transformation to molecular wheel structureElectronic supplementary information (ESI) available: Cartesian coordinates for the GM structures of Be2B5+/0/− (1–3) clusters at the PBE0/6-311+G* level (Table S1); alternative optimized low-lying structures of Be2B5+/0/− clusters along with their relative energies at the PBE0 and single-point CCSD(T) levels (Fig. S1–S3); calculated Wiberg bond indices (WBIs) and natural atomic charges of clusters 1–3 from natural bond orbital (NBO) analyses (Fig. S4); and the CMO pictures for Be2B5 (2) clusters (Fig. S5). See DOI: 10.1039/d0nj05961g
In: New journal of chemistry, Jg. 45 (2021), Heft 10, S. 4675-4682
serialPeriodical
Zugriff:
| Titel: |
Boron-based Be2B5+/0/− alloy clusters: inverse sandwiches with pentagonal boron ring and reduction-induced structural transformation to molecular wheel structureElectronic supplementary information (ESI) available: Cartesian coordinates for the GM structures of Be2B5+/0/− (1–3) clusters at the PBE0/6-311+G* level (Table S1); alternative optimized low-lying structures of Be2B5+/0/− clusters along with their relative energies at the PBE0 and single-point CCSD(T) levels (Fig. S1–S3); calculated Wiberg bond indices (WBIs) and natural atomic charges of clusters 1–3 from natural bond orbital (NBO) analyses (Fig. S4); and the CMO pictures for Be2B5 (2) clusters (Fig. S5). See DOI: 10.1039/d0nj05961g
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| Autor/in / Beteiligte Person: | Han, Li-Hua ; Wang, Ying-Jin ; Zhai, Hua-Jin |
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| Zeitschrift: | New journal of chemistry, Jg. 45 (2021), Heft 10, S. 4675-4682 |
| Veröffentlichung: | 2021 |
| Medientyp: | serialPeriodical |
| ISSN: | 1144-0546 (print) |
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