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- W4231274451 abstract "Abstract Cage-like and core-shell metallo-borospherenes exhibit interesting structures and bonding. Based on extensive global searches and first-principles theory calculations, we predict herein the perfect tetrahedral cage-like T d La 4 B 24 ( 1 ) and core-shell T d La 4 B 29 ( 2 ), T d La 4 B 29 + ( 3 ), and T d La 4 B 29 - ( 4 ) which all possess the same geometrical symmetry as their carbon fullerene counterpart T d C 28 , with four equivalent interconnected B 6 triangles on the cage surface and four nona-coordinate La centers in four conjoined η 9 -B 9 rings. In these tetra-La-doped boron complexes, La 4 [B@B 4 @B 24 ] 0/+/- ( 2/3/4 ) in the structural motif of 1+4+28 contain a B-centered tetrahedral T d B@B 4 core in a La-decorated tetrahedral La 4 B 24 shell, with the negatively charged tetra-coordinate B - at the center being the boron analog of tetrahedral C in T d CH 4 (B - ~C). Detailed orbital and bonding analyses indicate that these T d lanthanide boride complexes are spherically aromatic in nature with a universal La--B 9 (d-p) σ and (d-p) δ coordination bonding pattern. The IR, Raman, and UV-Vis or photoelectron spectra of these novel metallo-borospherenes are computationally simulated to facilitate their spectral characterizations." @default.
- W4231274451 created "2022-05-12" @default.
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- W4231274451 date "2021-02-09" @default.
- W4231274451 modified "2023-09-27" @default.
- W4231274451 title "Cage-Like La4B24 and Core-Shell La4B290/+/-: Perfect Spherically Aromatic Tetrahedral Metallo-Borospherenes" @default.
- W4231274451 doi "https://doi.org/10.21203/rs.3.rs-161832/v1" @default.
- W4231274451 hasPublicationYear "2021" @default.
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