Structure and bonding of molecular stirrers with formula B7M2−and B8M2(M = Zn, Cd, Hg)
Autor
Yu R.
Barroso J.
Wang M.-H.
Liang W.-Y.
Chen C.
Zarate X.
Orozco-Ic M.
Cui Z.-H.
Merino G.
Resumen
In this work, we systematically explored clusters with formula B7M2−and B8M2(M = Zn, Cd, Hg). The putative global minima are formed by an M2dimer and a disk-shaped boron wheel. Moreover, the chemical bonding analysis revealed that charge transfer from the metal atoms to the boron motifs resulted in (B7)3−(M2)2+and (B8)2−(M2)2+complexes with double (σ + π) aromatic boron wheels and a single bond for the metallic dimer. Above all, the computed rotational barriers of the M-M fragment with respect to the boron disk and molecular dynamics simulations indicate a virtually barrierless spin, resembling a magnetic stirrer on a baseplate. © the Owner Societies 2020.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
B10M2 (M = Rh, Ir): Finally a stable boron-based icosahedral cluster (2020)
Liang W.-Y.; Barroso J.; Jalife S.; Orozco-Ic M.; Zarate X.; Dong X.; Cui Z.-H.; Merino G. (Royal Society of Chemistry, 2019) -
Structure and bonding of molecular stirrers with formula B7M2- and B8M2 (M = Zn, Cd, Hg) (vol 22, pg 12312, 2020) (2024)
Yu, Rui; Barroso, Jorge; Wang, Meng-hui; Liang, Wei-yan; Chen, Chen; Zarate, Ximena; Orozco-Ic, Mesias; Cui, Zhong-hua; Merino, Gabriel (ROYAL SOC CHEMISTRY, 2023)Correction for 'Structure and bonding of molecular stirrers with formula B7M2- and B8M2 (M = Zn, Cd, Hg)' by Rui Yu et al., Phys. Chem. Chem. Phys., 2020, 22, 12312-12320, https://doi.org/10.1039/D0CP01603A. -
Article
Planar tetracoordinate fluorine atoms (2021)
Castillo-Toraya, Gabriela; Orozco-Ic, Mesías; Dzib, Eugenia; Zárate, Ximena P.; Ortíz-Chi, Filiberto; Cui, Zhonghua; Barroso, Jorge; Merino, Gabriel (Royal Society of Chemistry, 2021-05-21)Among the list of planar tetracoordinate atoms, fluorine is missing. So far, there are no theoretical or experimental reports suggesting their existence. Herein, we introduce the first six combinations (FIn4+, FTl4+, ...